(E)-N-[5-(4-benzylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3-phenylprop-2-enamide

About (E)-N-[5-(4-benzylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3-phenylprop-2-enamide

(E)-N-[5-(4-benzylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3-phenylprop-2-enamide (PubChem CID 46371168) has the molecular formula C38H39N5O3 and a molecular weight of 613.76 g/mol. Its IUPAC name is (E)-N-[5-(4-benzylpiperazine-1-carbonyl)-2-(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-(4-benzylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3-phenylprop-2-enamide
PubChem CID	46371168
Molecular Formula	C38H39N5O3
Molecular Weight	613.76 g/mol
Exact Mass	613.31
IUPAC Name	(E)-N-[5-(4-benzylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3-phenylprop-2-enamide
SMILES	O=C(/C=C/c1ccccc1)Nc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2
InChI	InChI=1S/C38H39N5O3/c44-36(17-14-28-8-3-1-4-9-28)39-33-23-31(38(46)41-20-18-40(19-21-41)24-29-10-5-2-6-11-29)15-16-35(33)42-25-30-22-32(27-42)34-12-7-13-37(45)43(34)26-30/h1-17,23,30,32H,18-22,24-27H2,(H,39,44)/b17-14+
InChIKey	LBSHHGJLNUGQTQ-SAPNQHFASA-N
XLogP	5.08
TPSA	77.89 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-benzylpiperazine-1-carbonyl)-2-(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-(4-benzylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3-phenylprop-2-enamide (CID 46371168) is (E)-N-[5-(4-benzylpiperazine-1-carbonyl)-2-(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-(4-benzylpiperazine-1-carbonyl)-2-(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-(4-benzylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2.

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

The InChIKey is LBSHHGJLNUGQTQ-SAPNQHFASA-N. The full InChI is InChI=1S/C38H39N5O3/c44-36(17-14-28-8-3-1-4-9-28)39-33-23-31(38(46)41-20-18-40(19-21-41)24-29-10-5-2-6-11-29)15-16-35(33)42-25-30-22-32(27-42)34-12-7-13-37(45)43(34)26-30/h1-17,23,30,32H,18-22,24-27H2,(H,39,44)/b17-14+.

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

(E)-N-[5-(4-benzylpiperazine-1-carbonyl)-2-(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 613.76 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-(4-benzylpiperazine-1-carbonyl)-2-(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 46371168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).