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

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

N-[5-(3,4-dihydro-1H-isoquinoline-2-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 4994777) has the molecular formula C36H34N4O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-1H-isoquinoline-2-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	N-[5-(3,4-dihydro-1H-isoquinoline-2-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	4994777
Molecular Formula	C36H34N4O3
Molecular Weight	570.69 g/mol
Exact Mass	570.26
IUPAC Name	N-[5-(3,4-dihydro-1H-isoquinoline-2-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=Cc1ccccc1)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2
InChI	InChI=1S/C36H34N4O3/c41-34(16-13-25-7-2-1-3-8-25)37-31-20-28(36(43)38-18-17-27-9-4-5-10-29(27)23-38)14-15-33(31)39-21-26-19-30(24-39)32-11-6-12-35(42)40(32)22-26/h1-16,20,26,30H,17-19,21-24H2,(H,37,41)
InChIKey	AEUMNLJXJHNQNO-UHFFFAOYSA-N
XLogP	5.32
TPSA	74.65 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-1H-isoquinoline-2-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 N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3-phenylprop-2-enamide (CID 4994777) is N-[5-(3,4-dihydro-1H-isoquinoline-2-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 N-[5-(3,4-dihydro-1H-isoquinoline-2-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 N-[5-(3,4-dihydro-1H-isoquinoline-2-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=Cc1ccccc1)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[5-(3,4-dihydro-1H-isoquinoline-2-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 AEUMNLJXJHNQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3/c41-34(16-13-25-7-2-1-3-8-25)37-31-20-28(36(43)38-18-17-27-9-4-5-10-29(27)23-38)14-15-33(31)39-21-26-19-30(24-39)32-11-6-12-35(42)40(32)22-26/h1-16,20,26,30H,17-19,21-24H2,(H,37,41).

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

N-[5-(3,4-dihydro-1H-isoquinoline-2-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 570.69 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,4-dihydro-1H-isoquinoline-2-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 4994777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).