ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate

C26H33ClN4O5 — CID 57253827

About ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate

ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate (PubChem CID 57253827) has the molecular formula C26H33ClN4O5 and a molecular weight of 517.03 g/mol. Its IUPAC name is ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate
• PubChem CID: 57253827
• Molecular Formula: C26H33ClN4O5
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.21
• IUPAC Name: ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate
• SMILES: [H]/N=C1\C(Cl)=COC2=C(C(=O)NC3CCN(CCN(C(=O)OCC)c4ccccc4)CC3OC)CCC21
• InChI: InChI=1S/C26H33ClN4O5/c1-3-35-26(33)31(17-7-5-4-6-8-17)14-13-30-12-11-21(22(15-30)34-2)29-25(32)19-10-9-18-23(28)20(27)16-36-24(18)19/h4-8,16,18,21-22,28H,3,9-15H2,1-2H3,(H,29,32)/b28-23-
• InChIKey: IYIQEAOZVXBPOA-NFFVHWSESA-N
• XLogP: 3.65
• TPSA: 104.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate?

The IUPAC name of ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate (CID 57253827) is ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate.

What is the SMILES notation for ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate?

The canonical SMILES for ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate is [H]/N=C1\C(Cl)=COC2=C(C(=O)NC3CCN(CCN(C(=O)OCC)c4ccccc4)CC3OC)CCC21.

What is the InChIKey of ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate?

The InChIKey is IYIQEAOZVXBPOA-NFFVHWSESA-N. The full InChI is InChI=1S/C26H33ClN4O5/c1-3-35-26(33)31(17-7-5-4-6-8-17)14-13-30-12-11-21(22(15-30)34-2)29-25(32)19-10-9-18-23(28)20(27)16-36-24(18)19/h4-8,16,18,21-22,28H,3,9-15H2,1-2H3,(H,29,32)/b28-23-.

What are the key properties of ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate?

ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate has a molecular weight of 517.03 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[4-[(3-chloro-4-imino-5,6-dihydro-4aH-cyclopenta[b]pyran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate is sourced from PubChem (CID 57253827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).