cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C31H42Cl2N4O4 — CID 75217687

About cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 75217687) has the molecular formula C31H42Cl2N4O4 and a molecular weight of 605.61 g/mol. Its IUPAC name is cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 75217687
• Molecular Formula: C31H42Cl2N4O4
• Molecular Weight: 605.61 g/mol
• Exact Mass: 604.26
• IUPAC Name: cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CCC(COc1cccnc1C1CCN(C(=O)C(Cc2ccc(Cl)cc2Cl)NC(=O)OC2CCCC2)CC1)N(C)C
• InChI: InChI=1S/C31H42Cl2N4O4/c1-4-24(36(2)3)20-40-28-10-7-15-34-29(28)21-13-16-37(17-14-21)30(38)27(18-22-11-12-23(32)19-26(22)33)35-31(39)41-25-8-5-6-9-25/h7,10-12,15,19,21,24-25,27H,4-6,8-9,13-14,16-18,20H2,1-3H3,(H,35,39)
• InChIKey: UTYCKUZKOGFQJE-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 75217687) is cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is CCC(COc1cccnc1C1CCN(C(=O)C(Cc2ccc(Cl)cc2Cl)NC(=O)OC2CCCC2)CC1)N(C)C.

What is the InChIKey of cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is UTYCKUZKOGFQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2N4O4/c1-4-24(36(2)3)20-40-28-10-7-15-34-29(28)21-13-16-37(17-14-21)30(38)27(18-22-11-12-23(32)19-26(22)33)35-31(39)41-25-8-5-6-9-25/h7,10-12,15,19,21,24-25,27H,4-6,8-9,13-14,16-18,20H2,1-3H3,(H,35,39).

What are the key properties of cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 605.61 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[3-(2,4-dichlorophenyl)-1-[4-[3-[2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 75217687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).