1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide

C36H35N5O2 — CID 44570045

IUPAC1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIInChI=1S/C36H35N5O2/c1-26-22-33(36(43)40(29-16-6-4-7-17-29)30-18-8-5-9-19-30)37-41(26)34-21-13-12-20-32(34)35(42)39-24-28-15-11-10-14-27(28)23-31(39)25-38(2)3/h4-22,31H,23-25H2,1-3H3/t31-/m0/s1
InChIKeyKIRNMAGSVAWHCO-HKBQPEDESA-N
MW569.71 g/mol
LogP6.29
Rot. Bonds7

About 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide

1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (PubChem CID 44570045) has the molecular formula C36H35N5O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
PubChem CID44570045
Molecular FormulaC36H35N5O2
Molecular Weight569.71 g/mol
Exact Mass569.28
IUPAC Name1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIInChI=1S/C36H35N5O2/c1-26-22-33(36(43)40(29-16-6-4-7-17-29)30-18-8-5-9-19-30)37-41(26)34-21-13-12-20-32(34)35(42)39-24-28-15-11-10-14-27(28)23-31(39)25-38(2)3/h4-22,31H,23-25H2,1-3H3/t31-/m0/s1
InChIKeyKIRNMAGSVAWHCO-HKBQPEDESA-N
XLogP6.29
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
CID 75073410
1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
CID 75073412
1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
CID 25256801
tert-butyl N-[[(3S)-2-[2-[3-(diphenylcarbamoyl)-6-hydroxyindazol-1-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate
CID 140719395
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617600
3-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoic acid
CID 71582497
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide
CID 121362945
N,N-dibutyl-1-[4-(3-cyano-4-fluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611635
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxy-3-methylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71611361
1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
CID 44570079
1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 71616453
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
CID 90645963

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (CID 44570045) is 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN(C)C.
What is the InChIKey of 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The InChIKey is KIRNMAGSVAWHCO-HKBQPEDESA-N. The full InChI is InChI=1S/C36H35N5O2/c1-26-22-33(36(43)40(29-16-6-4-7-17-29)30-18-8-5-9-19-30)37-41(26)34-21-13-12-20-32(34)35(42)39-24-28-15-11-10-14-27(28)23-31(39)25-38(2)3/h4-22,31H,23-25H2,1-3H3/t31-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 44570045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).