N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide

C28H38N4O5 — CID 24891065

About N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide

N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (PubChem CID 24891065) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
• PubChem CID: 24891065
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
• SMILES: CCO[C@H]1CN(C(=O)C2(NC(=O)c3ccc(N4CCN(C5CC5)CC4)cc3)CCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C28H38N4O5/c1-2-36-23-17-32(24-22(33)18-37-25(23)24)27(35)28(11-3-4-12-28)29-26(34)19-5-7-20(8-6-19)30-13-15-31(16-14-30)21-9-10-21/h5-8,21,23-25H,2-4,9-18H2,1H3,(H,29,34)/t23-,24+,25+/m0/s1
• InChIKey: VCRRVOKJDZKVHJ-ISJGIBHGSA-N
• XLogP: 1.60
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?

The IUPAC name of N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (CID 24891065) is N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is CCO[C@H]1CN(C(=O)C2(NC(=O)c3ccc(N4CCN(C5CC5)CC4)cc3)CCCC2)[C@@H]2C(=O)CO[C@H]12.

What is the InChIKey of N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?

The InChIKey is VCRRVOKJDZKVHJ-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-2-36-23-17-32(24-22(33)18-37-25(23)24)27(35)28(11-3-4-12-28)29-26(34)19-5-7-20(8-6-19)30-13-15-31(16-14-30)21-9-10-21/h5-8,21,23-25H,2-4,9-18H2,1H3,(H,29,34)/t23-,24+,25+/m0/s1.

What are the key properties of N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?

N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide has a molecular weight of 510.64 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is sourced from PubChem (CID 24891065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).