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

C29H39N3O5 — CID 143608966

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

N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide (PubChem CID 143608966) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 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-(1-cyclopropylpiperidin-4-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-(1-cyclopropylpiperidin-4-yl)benzamide
• PubChem CID: 143608966
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
• SMILES: CCO[C@H]1CN(C(=O)C2(NC(=O)c3ccc(C4CCN(C5CC5)CC4)cc3)CCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H39N3O5/c1-2-36-24-17-32(25-23(33)18-37-26(24)25)28(35)29(13-3-4-14-29)30-27(34)21-7-5-19(6-8-21)20-11-15-31(16-12-20)22-9-10-22/h5-8,20,22,24-26H,2-4,9-18H2,1H3,(H,30,34)/t24-,25+,26+/m0/s1
• InChIKey: FNFRIXMYGQTTRE-JIMJEQGWSA-N
• XLogP: 2.65
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(1-cyclopropylpiperidin-4-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-(1-cyclopropylpiperidin-4-yl)benzamide (CID 143608966) is N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(1-cyclopropylpiperidin-4-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-(1-cyclopropylpiperidin-4-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-(1-cyclopropylpiperidin-4-yl)benzamide is CCO[C@H]1CN(C(=O)C2(NC(=O)c3ccc(C4CCN(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-(1-cyclopropylpiperidin-4-yl)benzamide?

The InChIKey is FNFRIXMYGQTTRE-JIMJEQGWSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-2-36-24-17-32(25-23(33)18-37-26(24)25)28(35)29(13-3-4-14-29)30-27(34)21-7-5-19(6-8-21)20-11-15-31(16-12-20)22-9-10-22/h5-8,20,22,24-26H,2-4,9-18H2,1H3,(H,30,34)/t24-,25+,26+/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-(1-cyclopropylpiperidin-4-yl)benzamide?

N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide has a molecular weight of 509.65 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1-cyclopropylpiperidin-4-yl)benzamide is sourced from PubChem (CID 143608966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).