1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide

C38H34N6O3 — CID 121362763

IUPAC1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)cc1N
InChIInChI=1S/C38H34N6O3/c1-47-35-22-34(31(21-32(35)40)37(45)42-24-26-13-9-8-12-25(26)20-29(42)23-39)44-33-19-11-10-18-30(33)36(41-44)38(46)43(27-14-4-2-5-15-27)28-16-6-3-7-17-28/h2-19,21-22,29H,20,23-24,39-40H2,1H3/t29-/m0/s1
InChIKeyCXWHUPIYRUKTIH-LJAQVGFWSA-N
MW622.73 g/mol
LogP6.12
Rot. Bonds7

About 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide

1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 121362763) has the molecular formula C38H34N6O3 and a molecular weight of 622.73 g/mol. Its IUPAC name is 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
PubChem CID121362763
Molecular FormulaC38H34N6O3
Molecular Weight622.73 g/mol
Exact Mass622.27
IUPAC Name1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)cc1N
InChIInChI=1S/C38H34N6O3/c1-47-35-22-34(31(21-32(35)40)37(45)42-24-26-13-9-8-12-25(26)20-29(42)23-39)44-33-19-11-10-18-30(33)36(41-44)38(46)43(27-14-4-2-5-15-27)28-16-6-3-7-17-28/h2-19,21-22,29H,20,23-24,39-40H2,1H3/t29-/m0/s1
InChIKeyCXWHUPIYRUKTIH-LJAQVGFWSA-N
XLogP6.12
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide (CID 121362763) is 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide.
What is the SMILES notation for 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide is COc1cc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)cc1N.
What is the InChIKey of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is CXWHUPIYRUKTIH-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H34N6O3/c1-47-35-22-34(31(21-32(35)40)37(45)42-24-26-13-9-8-12-25(26)20-29(42)23-39)44-33-19-11-10-18-30(33)36(41-44)38(46)43(27-14-4-2-5-15-27)28-16-6-3-7-17-28/h2-19,21-22,29H,20,23-24,39-40H2,1H3/t29-/m0/s1.
What are the key properties of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 622.73 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 121362763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).