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

C37H31N5O2 — CID 121362755

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C37H31N5O2/c38-24-30-23-26-13-7-8-14-27(26)25-40(30)36(43)32-20-10-12-22-34(32)42-33-21-11-9-19-31(33)35(39-42)37(44)41(28-15-3-1-4-16-28)29-17-5-2-6-18-29/h1-22,30H,23-25,38H2/t30-/m0/s1
InChIKeyJODLFEDSJAZMPQ-PMERELPUSA-N
MW577.69 g/mol
LogP6.53
Rot. Bonds6

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

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 121362755) has the molecular formula C37H31N5O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide
PubChem CID121362755
Molecular FormulaC37H31N5O2
Molecular Weight577.69 g/mol
Exact Mass577.25
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C37H31N5O2/c38-24-30-23-26-13-7-8-14-27(26)25-40(30)36(43)32-20-10-12-22-34(32)42-33-21-11-9-19-31(33)35(39-42)37(44)41(28-15-3-1-4-16-28)29-17-5-2-6-18-29/h1-22,30H,23-25,38H2/t30-/m0/s1
InChIKeyJODLFEDSJAZMPQ-PMERELPUSA-N
XLogP6.53
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide (CID 121362755) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide is NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is JODLFEDSJAZMPQ-PMERELPUSA-N. The full InChI is InChI=1S/C37H31N5O2/c38-24-30-23-26-13-7-8-14-27(26)25-40(30)36(43)32-20-10-12-22-34(32)42-33-21-11-9-19-31(33)35(39-42)37(44)41(28-15-3-1-4-16-28)29-17-5-2-6-18-29/h1-22,30H,23-25,38H2/t30-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 121362755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).