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

C37H32N6O2 — CID 121362873

IUPAC1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(N)ccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C37H32N6O2/c38-23-30-21-25-11-7-8-12-26(25)24-41(30)36(44)32-22-27(39)19-20-34(32)43-33-18-10-9-17-31(33)35(40-43)37(45)42(28-13-3-1-4-14-28)29-15-5-2-6-16-29/h1-20,22,30H,21,23-24,38-39H2/t30-/m0/s1
InChIKeyOKOGHMKISWLKTG-PMERELPUSA-N
MW592.70 g/mol
LogP6.11
Rot. Bonds6

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

1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 121362873) has the molecular formula C37H32N6O2 and a molecular weight of 592.70 g/mol. Its IUPAC name is 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide
PubChem CID121362873
Molecular FormulaC37H32N6O2
Molecular Weight592.70 g/mol
Exact Mass592.26
IUPAC Name1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(N)ccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C37H32N6O2/c38-23-30-21-25-11-7-8-12-26(25)24-41(30)36(44)32-22-27(39)19-20-34(32)43-33-18-10-9-17-31(33)35(40-43)37(45)42(28-13-3-1-4-14-28)29-15-5-2-6-16-29/h1-20,22,30H,21,23-24,38-39H2/t30-/m0/s1
InChIKeyOKOGHMKISWLKTG-PMERELPUSA-N
XLogP6.11
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]phenyl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide (CID 121362873) is 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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]phenyl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide is NC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(N)ccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is OKOGHMKISWLKTG-PMERELPUSA-N. The full InChI is InChI=1S/C37H32N6O2/c38-23-30-21-25-11-7-8-12-26(25)24-41(30)36(44)32-22-27(39)19-20-34(32)43-33-18-10-9-17-31(33)35(40-43)37(45)42(28-13-3-1-4-14-28)29-15-5-2-6-16-29/h1-20,22,30H,21,23-24,38-39H2/t30-/m0/s1.
What are the key properties of 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide?
1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 592.70 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]phenyl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 121362873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).