1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid

C38H31N5O4 — CID 121363030

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C38H31N5O4/c39-23-30-21-25-11-7-8-12-27(25)24-41(30)36(44)32-17-9-10-18-33(32)43-34-22-26(38(46)47)19-20-31(34)35(40-43)37(45)42(28-13-3-1-4-14-28)29-15-5-2-6-16-29/h1-20,22,30H,21,23-24,39H2,(H,46,47)/t30-/m0/s1
InChIKeyIXGVFJGJFOOQRR-PMERELPUSA-N
MW621.70 g/mol
LogP6.23
Rot. Bonds7

About 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid (PubChem CID 121363030) has the molecular formula C38H31N5O4 and a molecular weight of 621.70 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid
PubChem CID121363030
Molecular FormulaC38H31N5O4
Molecular Weight621.70 g/mol
Exact Mass621.24
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C38H31N5O4/c39-23-30-21-25-11-7-8-12-27(25)24-41(30)36(44)32-17-9-10-18-33(32)43-34-22-26(38(46)47)19-20-31(34)35(40-43)37(45)42(28-13-3-1-4-14-28)29-15-5-2-6-16-29/h1-20,22,30H,21,23-24,39H2,(H,46,47)/t30-/m0/s1
InChIKeyIXGVFJGJFOOQRR-PMERELPUSA-N
XLogP6.23
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid (CID 121363030) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid is NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid?
The InChIKey is IXGVFJGJFOOQRR-PMERELPUSA-N. The full InChI is InChI=1S/C38H31N5O4/c39-23-30-21-25-11-7-8-12-27(25)24-41(30)36(44)32-17-9-10-18-33(32)43-34-22-26(38(46)47)19-20-31(34)35(40-43)37(45)42(28-13-3-1-4-14-28)29-15-5-2-6-16-29/h1-20,22,30H,21,23-24,39H2,(H,46,47)/t30-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid has a molecular weight of 621.70 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-(diphenylcarbamoyl)indazole-6-carboxylic acid is sourced from PubChem (CID 121363030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).