(3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

C31H40N4O5 — CID 15984534

About (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

(3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 15984534) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 15984534
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
• SMILES: COCCCn1cc(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)c3ccc(OC)c(OC)c3)C2)C2CC2)c2ccccc21
• InChI: InChI=1S/C31H40N4O5/c1-38-14-6-13-34-19-23(26-7-4-5-8-27(26)34)20-35(25-10-11-25)31(37)22-15-24(18-32-17-22)33-30(36)21-9-12-28(39-2)29(16-21)40-3/h4-5,7-9,12,16,19,22,24-25,32H,6,10-11,13-15,17-18,20H2,1-3H3,(H,33,36)/t22-,24+/m0/s1
• InChIKey: YDXYGCZFDOLUHP-LADGPHEKSA-N
• XLogP: 3.59
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (CID 15984534) is (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@@H]2CNC[C@H](NC(=O)c3ccc(OC)c(OC)c3)C2)C2CC2)c2ccccc21.

What is the InChIKey of (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

The InChIKey is YDXYGCZFDOLUHP-LADGPHEKSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-38-14-6-13-34-19-23(26-7-4-5-8-27(26)34)20-35(25-10-11-25)31(37)22-15-24(18-32-17-22)33-30(36)21-9-12-28(39-2)29(16-21)40-3/h4-5,7-9,12,16,19,22,24-25,32H,6,10-11,13-15,17-18,20H2,1-3H3,(H,33,36)/t22-,24+/m0/s1.

What are the key properties of (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?

(3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 15984534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).