(3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide

C29H36N4O3 — CID 90742573

IUPAC(3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@@H](NC(=O)c2ccccc2)C1)C1CC1
InChIInChI=1S/C29H36N4O3/c1-36-15-7-12-27(25-19-31-26-11-6-5-10-24(25)26)33(23-13-14-23)29(35)21-16-22(18-30-17-21)32-28(34)20-8-3-2-4-9-20/h2-6,8-11,19,21-23,27,30-31H,7,12-18H2,1H3,(H,32,34)/t21-,22-,27?/m0/s1
InChIKeyOJOXICMJBQMAMW-BTOHDXCHSA-N
MW488.63 g/mol
LogP4.03
Rot. Bonds10

About (3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide

(3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide (PubChem CID 90742573) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide
PubChem CID90742573
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name(3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@@H](NC(=O)c2ccccc2)C1)C1CC1
InChIInChI=1S/C29H36N4O3/c1-36-15-7-12-27(25-19-31-26-11-6-5-10-24(25)26)33(23-13-14-23)29(35)21-16-22(18-30-17-21)32-28(34)20-8-3-2-4-9-20/h2-6,8-11,19,21-23,27,30-31H,7,12-18H2,1H3,(H,32,34)/t21-,22-,27?/m0/s1
InChIKeyOJOXICMJBQMAMW-BTOHDXCHSA-N
XLogP4.03
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.03
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 (3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide?
The IUPAC name of (3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide (CID 90742573) is (3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide is COCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@@H](NC(=O)c2ccccc2)C1)C1CC1.
What is the InChIKey of (3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide?
The InChIKey is OJOXICMJBQMAMW-BTOHDXCHSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-36-15-7-12-27(25-19-31-26-11-6-5-10-24(25)26)33(23-13-14-23)29(35)21-16-22(18-30-17-21)32-28(34)20-8-3-2-4-9-20/h2-6,8-11,19,21-23,27,30-31H,7,12-18H2,1H3,(H,32,34)/t21-,22-,27?/m0/s1.
What are the key properties of (3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide?
(3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-benzamido-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide is sourced from PubChem (CID 90742573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).