1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C112H138N18O14 — CID 160614230

IUPAC1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(N)=O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCNC(C)=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccnc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H48N6O5.C37H44N6O4.C35H46N6O5/c1-4-6-19-44(20-7-5-2)40(51)35-21-27(3)46(43-35)36-18-17-31(42-38(49)33(24-37(41)48)28-13-9-8-10-14-28)23-34(36)39(50)45-25-30-16-12-11-15-29(30)22-32(45)26-47;1-4-6-17-41(18-7-5-2)37(47)33-19-26(3)43(40-33)34-15-14-30(39-35(45)20-27-11-10-16-38-23-27)22-32(34)36(46)42-24-29-13-9-8-12-28(29)21-31(42)25-44;1-5-7-17-39(18-8-6-2)35(46)31-19-24(3)41(38-31)32-14-13-28(37-33(44)15-16-36-25(4)43)21-30(32)34(45)40-22-27-12-10-9-11-26(27)20-29(40)23-42/h8-18,21,23,32-33,47H,4-7,19-20,22,24-26H2,1-3H3,(H2,41,48)(H,42,49);8-16,19,22-23,31,44H,4-7,17-18,20-21,24-25H2,1-3H3,(H,39,45);9-14,19,21,29,42H,5-8,15-18,20,22-23H2,1-4H3,(H,36,43)(H,37,44)/t32-,33?;31-;29-/m000/s1
InChIKeyRFWNLWCMGBBRMB-YEKFASGWSA-N
MW1960.45 g/mol
LogP14.99
Rot. Bonds42

About 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 160614230) has the molecular formula C112H138N18O14 and a molecular weight of 1960.45 g/mol. Its IUPAC name is 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID160614230
Molecular FormulaC112H138N18O14
Molecular Weight1960.45 g/mol
Exact Mass1959.06
IUPAC Name1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(N)=O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCNC(C)=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccnc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H48N6O5.C37H44N6O4.C35H46N6O5/c1-4-6-19-44(20-7-5-2)40(51)35-21-27(3)46(43-35)36-18-17-31(42-38(49)33(24-37(41)48)28-13-9-8-10-14-28)23-34(36)39(50)45-25-30-16-12-11-15-29(30)22-32(45)26-47;1-4-6-17-41(18-7-5-2)37(47)33-19-26(3)43(40-33)34-15-14-30(39-35(45)20-27-11-10-16-38-23-27)22-32(34)36(46)42-24-29-13-9-8-12-28(29)21-31(42)25-44;1-5-7-17-39(18-8-6-2)35(46)31-19-24(3)41(38-31)32-14-13-28(37-33(44)15-16-36-25(4)43)21-30(32)34(45)40-22-27-12-10-9-11-26(27)20-29(40)23-42/h8-18,21,23,32-33,47H,4-7,19-20,22,24-26H2,1-3H3,(H2,41,48)(H,42,49);8-16,19,22-23,31,44H,4-7,17-18,20-21,24-25H2,1-3H3,(H,39,45);9-14,19,21,29,42H,5-8,15-18,20,22-23H2,1-4H3,(H,36,43)(H,37,44)/t32-,33?;31-;29-/m000/s1
InChIKeyRFWNLWCMGBBRMB-YEKFASGWSA-N
XLogP14.99
TPSA408.39 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001960.45
LogP ≤ 514.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyridine-2-carboxamide
CID 172439912
5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]pyridine-2-carboxamide
CID 172446526
4-[4-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172446985
5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]pyridine-2-carboxamide
CID 172447926
5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]pyridine-2-carboxamide
CID 172450790
4-[[1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172463348
4-[4-[1-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172464203
5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]pyridine-2-carboxamide
CID 172468422
5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]pyridine-2-carboxamide
CID 172470058
5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]pyridine-2-carboxamide
CID 172471468
N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660125
N,N-dibutyl-1-[4-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660278

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 160614230) is 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(N)=O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCNC(C)=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3cccnc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is RFWNLWCMGBBRMB-YEKFASGWSA-N. The full InChI is InChI=1S/C40H48N6O5.C37H44N6O4.C35H46N6O5/c1-4-6-19-44(20-7-5-2)40(51)35-21-27(3)46(43-35)36-18-17-31(42-38(49)33(24-37(41)48)28-13-9-8-10-14-28)23-34(36)39(50)45-25-30-16-12-11-15-29(30)22-32(45)26-47;1-4-6-17-41(18-7-5-2)37(47)33-19-26(3)43(40-33)34-15-14-30(39-35(45)20-27-11-10-16-38-23-27)22-32(34)36(46)42-24-29-13-9-8-12-28(29)21-31(42)25-44;1-5-7-17-39(18-8-6-2)35(46)31-19-24(3)41(38-31)32-14-13-28(37-33(44)15-16-36-25(4)43)21-30(32)34(45)40-22-27-12-10-9-11-26(27)20-29(40)23-42/h8-18,21,23,32-33,47H,4-7,19-20,22,24-26H2,1-3H3,(H2,41,48)(H,42,49);8-16,19,22-23,31,44H,4-7,17-18,20-21,24-25H2,1-3H3,(H,39,45);9-14,19,21,29,42H,5-8,15-18,20,22-23H2,1-4H3,(H,36,43)(H,37,44)/t32-,33?;31-;29-/m000/s1.
What are the key properties of 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1960.45 g/mol, XLogP of 14.99, 42 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetamidopropanoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-phenylbutanediamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 160614230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).