methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate

C27H43ClN4O5 — CID 87634735

About methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate

methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate (PubChem CID 87634735) has the molecular formula C27H43ClN4O5 and a molecular weight of 539.12 g/mol. Its IUPAC name is methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate.

Molecular Properties

• Compound Name: methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate
• PubChem CID: 87634735
• Molecular Formula: C27H43ClN4O5
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.29
• IUPAC Name: methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate
• SMILES: CCN(O[C@@H](c1cc(Cl)ccc1C)C1CCCN(C(=O)N(CCCC2CCCOC2)NC)C1)C(=O)OC
• InChI: InChI=1S/C27H43ClN4O5/c1-5-32(27(34)35-4)37-25(24-17-23(28)13-12-20(24)2)22-11-7-14-30(18-22)26(33)31(29-3)15-6-9-21-10-8-16-36-19-21/h12-13,17,21-22,25,29H,5-11,14-16,18-19H2,1-4H3/t21?,22?,25-/m1/s1
• InChIKey: ZSGMUKYIPDZMRA-XUNZJTMSSA-N
• XLogP: 5.18
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate?

The IUPAC name of methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate (CID 87634735) is methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate.

What is the SMILES notation for methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate?

The canonical SMILES for methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate is CCN(O[C@@H](c1cc(Cl)ccc1C)C1CCCN(C(=O)N(CCCC2CCCOC2)NC)C1)C(=O)OC.

What is the InChIKey of methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate?

The InChIKey is ZSGMUKYIPDZMRA-XUNZJTMSSA-N. The full InChI is InChI=1S/C27H43ClN4O5/c1-5-32(27(34)35-4)37-25(24-17-23(28)13-12-20(24)2)22-11-7-14-30(18-22)26(33)31(29-3)15-6-9-21-10-8-16-36-19-21/h12-13,17,21-22,25,29H,5-11,14-16,18-19H2,1-4H3/t21?,22?,25-/m1/s1.

What are the key properties of methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate?

methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate has a molecular weight of 539.12 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(R)-(5-chloro-2-methylphenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate is sourced from PubChem (CID 87634735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).