1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide

C38H32N4O3 — CID 121362945

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1cc(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(O)cc21
InChIInChI=1S/C38H32N4O3/c39-23-30-21-26-11-7-8-12-27(26)24-40(30)37(44)33-17-9-10-18-35(33)41-25-34(32-20-19-31(43)22-36(32)41)38(45)42(28-13-3-1-4-14-28)29-15-5-2-6-16-29/h1-20,22,25,30,43H,21,23-24,39H2/t30-/m0/s1
InChIKeyDBRUFIAUPLUUOI-PMERELPUSA-N
MW592.70 g/mol
LogP6.84
Rot. Bonds6

About 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide (PubChem CID 121362945) has the molecular formula C38H32N4O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide
PubChem CID121362945
Molecular FormulaC38H32N4O3
Molecular Weight592.70 g/mol
Exact Mass592.25
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1cc(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(O)cc21
InChIInChI=1S/C38H32N4O3/c39-23-30-21-26-11-7-8-12-27(26)24-40(30)37(44)33-17-9-10-18-35(33)41-25-34(32-20-19-31(43)22-36(32)41)38(45)42(28-13-3-1-4-14-28)29-15-5-2-6-16-29/h1-20,22,25,30,43H,21,23-24,39H2/t30-/m0/s1
InChIKeyDBRUFIAUPLUUOI-PMERELPUSA-N
XLogP6.84
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 56.84
H-Bond Donors ≤ 52
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]-6-hydroxy-N,N-diphenylindole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide (CID 121362945) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide is NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1cc(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(O)cc21.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide?
The InChIKey is DBRUFIAUPLUUOI-PMERELPUSA-N. The full InChI is InChI=1S/C38H32N4O3/c39-23-30-21-26-11-7-8-12-27(26)24-40(30)37(44)33-17-9-10-18-35(33)41-25-34(32-20-19-31(43)22-36(32)41)38(45)42(28-13-3-1-4-14-28)29-15-5-2-6-16-29/h1-20,22,25,30,43H,21,23-24,39H2/t30-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-hydroxy-N,N-diphenylindole-3-carboxamide has a molecular weight of 592.70 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 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]-6-hydroxy-N,N-diphenylindole-3-carboxamide is sourced from PubChem (CID 121362945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).