(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide

C34H44N4O2 — CID 70325569

About (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide (PubChem CID 70325569) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide
• PubChem CID: 70325569
• Molecular Formula: C34H44N4O2
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.35
• IUPAC Name: (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(C3=CCN(C)CC3)c2)C2CC2)c2ccccc21
• InChI: InChI=1S/C34H44N4O2/c1-36-18-14-25(15-19-36)26-7-5-8-27(21-26)30-13-16-35-22-32(30)34(39)38(29-11-12-29)24-28-23-37(17-6-20-40-2)33-10-4-3-9-31(28)33/h3-5,7-10,14,21,23,29-30,32,35H,6,11-13,15-20,22,24H2,1-2H3/t30-,32+/m1/s1
• InChIKey: XQOITWOMLSIMQE-BHYZAODMSA-N
• XLogP: 5.28
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide (CID 70325569) is (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(C3=CCN(C)CC3)c2)C2CC2)c2ccccc21.

What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide?

The InChIKey is XQOITWOMLSIMQE-BHYZAODMSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-36-18-14-25(15-19-36)26-7-5-8-27(21-26)30-13-16-35-22-32(30)34(39)38(29-11-12-29)24-28-23-37(17-6-20-40-2)33-10-4-3-9-31(28)33/h3-5,7-10,14,21,23,29-30,32,35H,6,11-13,15-20,22,24H2,1-2H3/t30-,32+/m1/s1.

What are the key properties of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide?

(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 540.75 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 70325569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).