(E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide

C39H41N5O3 — CID 129430866

About (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide

(E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide (PubChem CID 129430866) has the molecular formula C39H41N5O3 and a molecular weight of 627.79 g/mol. Its IUPAC name is (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide
• PubChem CID: 129430866
• Molecular Formula: C39H41N5O3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.32
• IUPAC Name: (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide
• SMILES: Cc1cccc(N2CCN(C(=O)c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(NC(=O)/C=C/c4ccccc4)c3)C[C@@H]2C)c1
• InChI: InChI=1S/C39H41N5O3/c1-27-8-6-11-33(20-27)43-19-18-41(23-28(43)2)39(47)31-15-16-36(34(22-31)40-37(45)17-14-29-9-4-3-5-10-29)42-24-30-21-32(26-42)35-12-7-13-38(46)44(35)25-30/h3-17,20,22,28,30,32H,18-19,21,23-26H2,1-2H3,(H,40,45)/b17-14+/t28-,30+,32-/m0/s1
• InChIKey: YANFLQIGPOMVIS-QJLZZKSHSA-N
• XLogP: 5.78
• TPSA: 77.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide (CID 129430866) is (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide is Cc1cccc(N2CCN(C(=O)c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(NC(=O)/C=C/c4ccccc4)c3)C[C@@H]2C)c1.

What is the InChIKey of (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide?

The InChIKey is YANFLQIGPOMVIS-QJLZZKSHSA-N. The full InChI is InChI=1S/C39H41N5O3/c1-27-8-6-11-33(20-27)43-19-18-41(23-28(43)2)39(47)31-15-16-36(34(22-31)40-37(45)17-14-29-9-4-3-5-10-29)42-24-30-21-32(26-42)35-12-7-13-38(46)44(35)25-30/h3-17,20,22,28,30,32H,18-19,21,23-26H2,1-2H3,(H,40,45)/b17-14+/t28-,30+,32-/m0/s1.

What are the key properties of (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide?

(E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 627.79 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 129430866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).