(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide

C34H38N6O2 — CID 23648245

IUPAC(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
InChIInChI=1S/C34H38N6O2/c1-42-28-16-13-25(14-17-28)23-40-32(18-15-24-8-3-2-4-9-24)38-39-33(40)31(37-34(41)26-10-7-19-35-21-26)20-27-22-36-30-12-6-5-11-29(27)30/h2-6,8-9,11-14,16-17,22,26,31,35-36H,7,10,15,18-21,23H2,1H3,(H,37,41)/t26-,31+/m0/s1
InChIKeyJEBWQRLWYAVSFG-SUYBVONHSA-N
MW562.72 g/mol
LogP5.00
Rot. Bonds11

About (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide

(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide (PubChem CID 23648245) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide
PubChem CID23648245
Molecular FormulaC34H38N6O2
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Name(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
InChIInChI=1S/C34H38N6O2/c1-42-28-16-13-25(14-17-28)23-40-32(18-15-24-8-3-2-4-9-24)38-39-33(40)31(37-34(41)26-10-7-19-35-21-26)20-27-22-36-30-12-6-5-11-29(27)30/h2-6,8-9,11-14,16-17,22,26,31,35-36H,7,10,15,18-21,23H2,1H3,(H,37,41)/t26-,31+/m0/s1
InChIKeyJEBWQRLWYAVSFG-SUYBVONHSA-N
XLogP5.00
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide (CID 23648245) is (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1.
What is the InChIKey of (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
The InChIKey is JEBWQRLWYAVSFG-SUYBVONHSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-42-28-16-13-25(14-17-28)23-40-32(18-15-24-8-3-2-4-9-24)38-39-33(40)31(37-34(41)26-10-7-19-35-21-26)20-27-22-36-30-12-6-5-11-29(27)30/h2-6,8-9,11-14,16-17,22,26,31,35-36H,7,10,15,18-21,23H2,1H3,(H,37,41)/t26-,31+/m0/s1.
What are the key properties of (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide?
(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide has a molecular weight of 562.72 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 23648245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).