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

C30H43N3O5 — CID 143609055

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

N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide (PubChem CID 143609055) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 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]cyclohexyl]-4-(1-propan-2-ylpiperidin-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]cyclohexyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
• PubChem CID: 143609055
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
• SMILES: CCO[C@H]1CN(C(=O)C2(NC(=O)c3ccc(C4CCN(C(C)C)CC4)cc3)CCCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C30H43N3O5/c1-4-37-25-18-33(26-24(34)19-38-27(25)26)29(36)30(14-6-5-7-15-30)31-28(35)23-10-8-21(9-11-23)22-12-16-32(17-13-22)20(2)3/h8-11,20,22,25-27H,4-7,12-19H2,1-3H3,(H,31,35)/t25-,26+,27+/m0/s1
• InChIKey: VXYCAYYHOBQKOV-OYUWMTPXSA-N
• XLogP: 3.29
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	3.29
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]cyclohexyl]-4-(1-propan-2-ylpiperidin-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]cyclohexyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide (CID 143609055) is N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-propan-2-ylpiperidin-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]cyclohexyl]-4-(1-propan-2-ylpiperidin-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]cyclohexyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide is CCO[C@H]1CN(C(=O)C2(NC(=O)c3ccc(C4CCN(C(C)C)CC4)cc3)CCCCC2)[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]cyclohexyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide?

The InChIKey is VXYCAYYHOBQKOV-OYUWMTPXSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-4-37-25-18-33(26-24(34)19-38-27(25)26)29(36)30(14-6-5-7-15-30)31-28(35)23-10-8-21(9-11-23)22-12-16-32(17-13-22)20(2)3/h8-11,20,22,25-27H,4-7,12-19H2,1-3H3,(H,31,35)/t25-,26+,27+/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]cyclohexyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide?

N-[1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide has a molecular weight of 525.69 g/mol, XLogP of 3.29, 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]cyclohexyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 143609055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).