N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C113H137N13O12 — CID 159928428

IUPACN,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OCC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N4O5.C38H46N4O3.C37H45N5O4/c1-6-8-18-40(19-9-7-2)38(45)33-20-26(3)42(39-33)34-16-14-28(29-15-17-35(46-4)36(23-29)47-5)22-32(34)37(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43;1-6-8-18-40(19-9-7-2)38(45)35-21-28(5)42(39-35)36-17-16-31(30-15-14-26(3)27(4)20-30)23-34(36)37(44)41-24-32-13-11-10-12-29(32)22-33(41)25-43;1-5-8-18-40(19-9-6-2)37(45)33-20-26(4)42(39-33)34-16-14-28(29-15-17-35(38-23-29)46-7-3)22-32(34)36(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20,22-23,31,43H,6-9,18-19,21,24-25H2,1-5H3;10-17,20-21,23,33,43H,6-9,18-19,22,24-25H2,1-5H3;10-17,20,22-23,31,43H,5-9,18-19,21,24-25H2,1-4H3/t31-;33-;31-/m000/s1
InChIKeyNZICXDZZMWZMRJ-GYLWNJITSA-N
MW1869.42 g/mol
LogP19.78
Rot. Bonds37

About N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159928428) has the molecular formula C113H137N13O12 and a molecular weight of 1869.42 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID159928428
Molecular FormulaC113H137N13O12
Molecular Weight1869.42 g/mol
Exact Mass1868.05
IUPAC NameN,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OCC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N4O5.C38H46N4O3.C37H45N5O4/c1-6-8-18-40(19-9-7-2)38(45)33-20-26(3)42(39-33)34-16-14-28(29-15-17-35(46-4)36(23-29)47-5)22-32(34)37(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43;1-6-8-18-40(19-9-7-2)38(45)35-21-28(5)42(39-35)36-17-16-31(30-15-14-26(3)27(4)20-30)23-34(36)37(44)41-24-32-13-11-10-12-29(32)22-33(41)25-43;1-5-8-18-40(19-9-6-2)37(45)33-20-26(4)42(39-33)34-16-14-28(29-15-17-35(38-23-29)46-7-3)22-32(34)36(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20,22-23,31,43H,6-9,18-19,21,24-25H2,1-5H3;10-17,20-21,23,33,43H,6-9,18-19,22,24-25H2,1-5H3;10-17,20,22-23,31,43H,5-9,18-19,21,24-25H2,1-4H3/t31-;33-;31-/m000/s1
InChIKeyNZICXDZZMWZMRJ-GYLWNJITSA-N
XLogP19.78
TPSA276.59 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001869.42
LogP ≤ 519.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 159928428) is N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(C)c(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OCC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NZICXDZZMWZMRJ-GYLWNJITSA-N. The full InChI is InChI=1S/C38H46N4O5.C38H46N4O3.C37H45N5O4/c1-6-8-18-40(19-9-7-2)38(45)33-20-26(3)42(39-33)34-16-14-28(29-15-17-35(46-4)36(23-29)47-5)22-32(34)37(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43;1-6-8-18-40(19-9-7-2)38(45)35-21-28(5)42(39-35)36-17-16-31(30-15-14-26(3)27(4)20-30)23-34(36)37(44)41-24-32-13-11-10-12-29(32)22-33(41)25-43;1-5-8-18-40(19-9-6-2)37(45)33-20-26(4)42(39-33)34-16-14-28(29-15-17-35(38-23-29)46-7-3)22-32(34)36(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20,22-23,31,43H,6-9,18-19,21,24-25H2,1-5H3;10-17,20-21,23,33,43H,6-9,18-19,22,24-25H2,1-5H3;10-17,20,22-23,31,43H,5-9,18-19,21,24-25H2,1-4H3/t31-;33-;31-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1869.42 g/mol, XLogP of 19.78, 37 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(3,4-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159928428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).