(3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide

C31H33N5O2 — CID 162624763

IUPAC(3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide
SMILESCc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc([C@@H](CC(=O)N[C@H](C)c2ccccc2)C(C)C)o1
InChIInChI=1S/C31H33N5O2/c1-17(2)24(16-27(37)32-18(3)20-9-6-5-7-10-20)30-35-36-31(38-30)25-15-26-23-12-8-11-22(21-13-14-21)28(23)34-29(26)33-19(25)4/h5-12,15,17-18,21,24H,13-14,16H2,1-4H3,(H,32,37)(H,33,34)/t18-,24+/m1/s1
InChIKeyPHZKSLPIUQGPAT-KOSHJBKYSA-N
MW507.64 g/mol
LogP6.96
Rot. Bonds8

About (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide

(3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide (PubChem CID 162624763) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide.

Molecular Properties

Compound Name(3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide
PubChem CID162624763
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name(3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide
SMILESCc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc([C@@H](CC(=O)N[C@H](C)c2ccccc2)C(C)C)o1
InChIInChI=1S/C31H33N5O2/c1-17(2)24(16-27(37)32-18(3)20-9-6-5-7-10-20)30-35-36-31(38-30)25-15-26-23-12-8-11-22(21-13-14-21)28(23)34-29(26)33-19(25)4/h5-12,15,17-18,21,24H,13-14,16H2,1-4H3,(H,32,37)(H,33,34)/t18-,24+/m1/s1
InChIKeyPHZKSLPIUQGPAT-KOSHJBKYSA-N
XLogP6.96
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide?
The IUPAC name of (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide (CID 162624763) is (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide.
What is the SMILES notation for (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide?
The canonical SMILES for (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide is Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc([C@@H](CC(=O)N[C@H](C)c2ccccc2)C(C)C)o1.
What is the InChIKey of (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide?
The InChIKey is PHZKSLPIUQGPAT-KOSHJBKYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-17(2)24(16-27(37)32-18(3)20-9-6-5-7-10-20)30-35-36-31(38-30)25-15-26-23-12-8-11-22(21-13-14-21)28(23)34-29(26)33-19(25)4/h5-12,15,17-18,21,24H,13-14,16H2,1-4H3,(H,32,37)(H,33,34)/t18-,24+/m1/s1.
What are the key properties of (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide?
(3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide has a molecular weight of 507.64 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-N-[(1R)-1-phenylethyl]pentanamide is sourced from PubChem (CID 162624763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).