3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C30H32ClN5O4 — CID 124775528

About 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 124775528) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 124775528
• Molecular Formula: C30H32ClN5O4
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.21
• IUPAC Name: 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: O=C(Nc1ccc(Cl)cc1)Nc1cc(C(=O)NC[C@H]2CCCO2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C30H32ClN5O4/c31-22-7-9-23(10-8-22)33-30(39)34-25-14-20(29(38)32-15-24-3-2-12-40-24)6-11-27(25)35-16-19-13-21(18-35)26-4-1-5-28(37)36(26)17-19/h1,4-11,14,19,21,24H,2-3,12-13,15-18H2,(H,32,38)(H2,33,34,39)/t19-,21+,24-/m1/s1
• InChIKey: MXDDRPOZXARJCA-NHCICSSKSA-N
• XLogP: 4.68
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 124775528) is 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(Nc1ccc(Cl)cc1)Nc1cc(C(=O)NC[C@H]2CCCO2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The InChIKey is MXDDRPOZXARJCA-NHCICSSKSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c31-22-7-9-23(10-8-22)33-30(39)34-25-14-20(29(38)32-15-24-3-2-12-40-24)6-11-27(25)35-16-19-13-21(18-35)26-4-1-5-28(37)36(26)17-19/h1,4-11,14,19,21,24H,2-3,12-13,15-18H2,(H,32,38)(H2,33,34,39)/t19-,21+,24-/m1/s1.

What are the key properties of 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 562.07 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 124775528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).