(3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

C29H49N3O4 — CID 68705977

About (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

(3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (PubChem CID 68705977) has the molecular formula C29H49N3O4 and a molecular weight of 503.73 g/mol. Its IUPAC name is (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
• PubChem CID: 68705977
• Molecular Formula: C29H49N3O4
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.37
• IUPAC Name: (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
• SMILES: CNC[C@H](CC(C)C)NC(=O)N1CCC[C@@H](C(O)(CCCCOC)c2ccccc2OCC2CC2)C1
• InChI: InChI=1S/C29H49N3O4/c1-22(2)18-25(19-30-3)31-28(33)32-16-9-10-24(20-32)29(34,15-7-8-17-35-4)26-11-5-6-12-27(26)36-21-23-13-14-23/h5-6,11-12,22-25,30,34H,7-10,13-21H2,1-4H3,(H,31,33)/t24-,25+,29?/m1/s1
• InChIKey: KFLJQKQIHXGYAH-SYXMPNKISA-N
• XLogP: 4.54
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
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)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (CID 68705977) is (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is CNC[C@H](CC(C)C)NC(=O)N1CCC[C@@H](C(O)(CCCCOC)c2ccccc2OCC2CC2)C1.

What is the InChIKey of (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The InChIKey is KFLJQKQIHXGYAH-SYXMPNKISA-N. The full InChI is InChI=1S/C29H49N3O4/c1-22(2)18-25(19-30-3)31-28(33)32-16-9-10-24(20-32)29(34,15-7-8-17-35-4)26-11-5-6-12-27(26)36-21-23-13-14-23/h5-6,11-12,22-25,30,34H,7-10,13-21H2,1-4H3,(H,31,33)/t24-,25+,29?/m1/s1.

What are the key properties of (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

(3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide has a molecular weight of 503.73 g/mol, XLogP of 4.54, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 68705977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).