N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C36H42N4O3 — CID 69320836

IUPACN-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1Cc2ccccc2CN1C)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C36H42N4O3/c1-25(41)13-5-3-8-20-32(39-36(43)33-23-27-16-9-10-17-28(27)24-40(33)2)35(42)37-22-21-30-29-18-11-12-19-31(29)38-34(30)26-14-6-4-7-15-26/h4,6-7,9-12,14-19,32-33,38H,3,5,8,13,20-24H2,1-2H3,(H,37,42)(H,39,43)/t32-,33?/m0/s1
InChIKeyJINVCOHQESHVMK-JEFWXSHNSA-N
MW578.76 g/mol
LogP5.57
Rot. Bonds13

About N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 69320836) has the molecular formula C36H42N4O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID69320836
Molecular FormulaC36H42N4O3
Molecular Weight578.76 g/mol
Exact Mass578.33
IUPAC NameN-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1Cc2ccccc2CN1C)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C36H42N4O3/c1-25(41)13-5-3-8-20-32(39-36(43)33-23-27-16-9-10-17-28(27)24-40(33)2)35(42)37-22-21-30-29-18-11-12-19-31(29)38-34(30)26-14-6-4-7-15-26/h4,6-7,9-12,14-19,32-33,38H,3,5,8,13,20-24H2,1-2H3,(H,37,42)(H,39,43)/t32-,33?/m0/s1
InChIKeyJINVCOHQESHVMK-JEFWXSHNSA-N
XLogP5.57
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 69320836) is N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1Cc2ccccc2CN1C)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JINVCOHQESHVMK-JEFWXSHNSA-N. The full InChI is InChI=1S/C36H42N4O3/c1-25(41)13-5-3-8-20-32(39-36(43)33-23-27-16-9-10-17-28(27)24-40(33)2)35(42)37-22-21-30-29-18-11-12-19-31(29)38-34(30)26-14-6-4-7-15-26/h4,6-7,9-12,14-19,32-33,38H,3,5,8,13,20-24H2,1-2H3,(H,37,42)(H,39,43)/t32-,33?/m0/s1.
What are the key properties of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 578.76 g/mol, XLogP of 5.57, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 69320836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).