N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C27H31N3O4 — CID 143034339

About N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 143034339) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 143034339
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• SMILES: C/C=C1/C2CC(CN(C(=O)/C(=C/c3ccco3)NC(=O)c3ccc(C)cc3)C2)CN1C(=O)CC
• InChI: InChI=1S/C27H31N3O4/c1-4-24-21-13-19(16-30(24)25(31)5-2)15-29(17-21)27(33)23(14-22-7-6-12-34-22)28-26(32)20-10-8-18(3)9-11-20/h4,6-12,14,19,21H,5,13,15-17H2,1-3H3,(H,28,32)/b23-14-,24-4-
• InChIKey: BBENHQZDWYAAAL-LDUGVPAKSA-N
• XLogP: 3.98
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 143034339) is N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is C/C=C1/C2CC(CN(C(=O)/C(=C/c3ccco3)NC(=O)c3ccc(C)cc3)C2)CN1C(=O)CC.

What is the InChIKey of N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The InChIKey is BBENHQZDWYAAAL-LDUGVPAKSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-24-21-13-19(16-30(24)25(31)5-2)15-29(17-21)27(33)23(14-22-7-6-12-34-22)28-26(32)20-10-8-18(3)9-11-20/h4,6-12,14,19,21H,5,13,15-17H2,1-3H3,(H,28,32)/b23-14-,24-4-.

What are the key properties of N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 461.56 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(6Z)-6-ethylidene-7-propanoyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 143034339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).