6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one

C35H35ClN6O2 — CID 146642228

About 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one

6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one (PubChem CID 146642228) has the molecular formula C35H35ClN6O2 and a molecular weight of 607.16 g/mol. Its IUPAC name is 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one
• PubChem CID: 146642228
• Molecular Formula: C35H35ClN6O2
• Molecular Weight: 607.16 g/mol
• Exact Mass: 606.25
• IUPAC Name: 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(=O)n(-c4ccccc4C(C)C)c4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
• InChI: InChI=1S/C35H35ClN6O2/c1-5-31(43)41-19-35(20-41)12-14-40(15-13-35)33-25-16-27(36)24(32-22(4)10-11-28-26(32)18-37-39-28)17-30(25)42(34(44)38-33)29-9-7-6-8-23(29)21(2)3/h5-11,16-18,21H,1,12-15,19-20H2,2-4H3,(H,37,39)
• InChIKey: ZWYVHNKCIJLJNU-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.16
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one?

The IUPAC name of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one (CID 146642228) is 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one.

What is the SMILES notation for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one?

The canonical SMILES for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one is C=CC(=O)N1CC2(CCN(c3nc(=O)n(-c4ccccc4C(C)C)c4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1.

What is the InChIKey of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one?

The InChIKey is ZWYVHNKCIJLJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN6O2/c1-5-31(43)41-19-35(20-41)12-14-40(15-13-35)33-25-16-27(36)24(32-22(4)10-11-28-26(32)18-37-39-28)17-30(25)42(34(44)38-33)29-9-7-6-8-23(29)21(2)3/h5-11,16-18,21H,1,12-15,19-20H2,2-4H3,(H,37,39).

What are the key properties of 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one?

6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one has a molecular weight of 607.16 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one is sourced from PubChem (CID 146642228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).