3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one

C29H30Cl3N7O2 — CID 166346860

About 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one

3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 166346860) has the molecular formula C29H30Cl3N7O2 and a molecular weight of 614.97 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
• PubChem CID: 166346860
• Molecular Formula: C29H30Cl3N7O2
• Molecular Weight: 614.97 g/mol
• Exact Mass: 613.15
• IUPAC Name: 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
• SMILES: C[C@@H]1CN(C(=O)CCc2nc3ccccc3c(=O)n2C2CC2)C[C@H](C)N1Cc1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1
• InChI: InChI=1S/C29H30Cl3N7O2/c1-17-13-36(28(40)10-9-27-33-25-6-4-3-5-21(25)29(41)39(27)20-7-8-20)14-18(2)37(17)15-19-16-38(35-34-19)26-12-23(31)22(30)11-24(26)32/h3-6,11-12,16-18,20H,7-10,13-15H2,1-2H3/t17-,18+
• InChIKey: MHCSENBBMQTYJO-HDICACEKSA-N
• XLogP: 5.33
• TPSA: 89.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.97
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?

The IUPAC name of 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 166346860) is 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one.

What is the SMILES notation for 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?

The canonical SMILES for 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one is C[C@@H]1CN(C(=O)CCc2nc3ccccc3c(=O)n2C2CC2)C[C@H](C)N1Cc1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1.

What is the InChIKey of 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?

The InChIKey is MHCSENBBMQTYJO-HDICACEKSA-N. The full InChI is InChI=1S/C29H30Cl3N7O2/c1-17-13-36(28(40)10-9-27-33-25-6-4-3-5-21(25)29(41)39(27)20-7-8-20)14-18(2)37(17)15-19-16-38(35-34-19)26-12-23(31)22(30)11-24(26)32/h3-6,11-12,16-18,20H,7-10,13-15H2,1-2H3/t17-,18+.

What are the key properties of 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?

3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 614.97 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-2-[3-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,5-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 166346860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).