(3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C28H35BrN4O3 — CID 56677248

About (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 56677248) has the molecular formula C28H35BrN4O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• PubChem CID: 56677248
• Molecular Formula: C28H35BrN4O3
• Molecular Weight: 555.52 g/mol
• Exact Mass: 554.19
• IUPAC Name: (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(Br)cccc21
• InChI: InChI=1S/C28H35BrN4O3/c1-31-13-10-19(15-26(31)34)22-9-11-30-16-23(22)28(35)33(21-7-8-21)18-20-17-32(12-4-14-36-2)25-6-3-5-24(29)27(20)25/h3,5-6,10,13,15,17,21-23,30H,4,7-9,11-12,14,16,18H2,1-2H3/t22-,23+/m1/s1
• InChIKey: FOUWTOBVFXYECJ-PKTZIBPZSA-N
• XLogP: 4.02
• TPSA: 68.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 56677248) is (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2c(Br)cccc21.

What is the InChIKey of (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The InChIKey is FOUWTOBVFXYECJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H35BrN4O3/c1-31-13-10-19(15-26(31)34)22-9-11-30-16-23(22)28(35)33(21-7-8-21)18-20-17-32(12-4-14-36-2)25-6-3-5-24(29)27(20)25/h3,5-6,10,13,15,17,21-23,30H,4,7-9,11-12,14,16,18H2,1-2H3/t22-,23+/m1/s1.

What are the key properties of (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

(3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 555.52 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 56677248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).