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

C26H33N7O4 — CID 143609141

About N-[1-[(3aS,6S,6aS)-6-azido-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-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (PubChem CID 143609141) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-azido-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-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
• PubChem CID: 143609141
• Molecular Formula: C26H33N7O4
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.26
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
• SMILES: [N-]=[N+]=N[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/C26H33N7O4/c27-30-29-20-15-33(22-21(34)16-37-23(20)22)25(36)26(9-1-2-10-26)28-24(35)17-3-5-18(6-4-17)31-11-13-32(14-12-31)19-7-8-19/h3-6,19-20,22-23H,1-2,7-16H2,(H,28,35)/t20-,22+,23+/m0/s1
• InChIKey: WRPDGAMFSDMTTN-MDNUFGMLSA-N
• XLogP: 1.87
• TPSA: 130.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6S,6aS)-6-azido-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-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (CID 143609141) is N-[1-[(3aS,6S,6aS)-6-azido-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-azido-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-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is [N-]=[N+]=N[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-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclopentyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?

The InChIKey is WRPDGAMFSDMTTN-MDNUFGMLSA-N. The full InChI is InChI=1S/C26H33N7O4/c27-30-29-20-15-33(22-21(34)16-37-23(20)22)25(36)26(9-1-2-10-26)28-24(35)17-3-5-18(6-4-17)31-11-13-32(14-12-31)19-7-8-19/h3-6,19-20,22-23H,1-2,7-16H2,(H,28,35)/t20-,22+,23+/m0/s1.

What are the key properties of N-[1-[(3aS,6S,6aS)-6-azido-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-azido-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 507.60 g/mol, XLogP of 1.87, 6 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-azido-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 143609141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).