1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

C28H28N6O3 — CID 7051964

About 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (PubChem CID 7051964) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• PubChem CID: 7051964
• Molecular Formula: C28H28N6O3
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.22
• IUPAC Name: 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• SMILES: CN(C)c1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cccc(C#N)c4)c(=O)n2C3)cc1
• InChI: InChI=1S/C28H28N6O3/c1-32(2)23-8-6-20(7-9-23)26(35)33-15-19-12-21(17-33)25-11-10-24(27(36)34(25)16-19)31-28(37)30-22-5-3-4-18(13-22)14-29/h3-11,13,19,21H,12,15-17H2,1-2H3,(H2,30,31,37)/t19-,21+/m0/s1
• InChIKey: NKZZHTOJJGUVET-PZJWPPBQSA-N
• XLogP: 3.69
• TPSA: 110.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The IUPAC name of 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (CID 7051964) is 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

What is the SMILES notation for 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The canonical SMILES for 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is CN(C)c1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cccc(C#N)c4)c(=O)n2C3)cc1.

What is the InChIKey of 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The InChIKey is NKZZHTOJJGUVET-PZJWPPBQSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-32(2)23-8-6-20(7-9-23)26(35)33-15-19-12-21(17-33)25-11-10-24(27(36)34(25)16-19)31-28(37)30-22-5-3-4-18(13-22)14-29/h3-11,13,19,21H,12,15-17H2,1-2H3,(H2,30,31,37)/t19-,21+/m0/s1.

What are the key properties of 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea has a molecular weight of 496.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-3-[(1R,9S)-11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is sourced from PubChem (CID 7051964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).