9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C29H21Cl3N8O — CID 167628950

About 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167628950) has the molecular formula C29H21Cl3N8O and a molecular weight of 603.90 g/mol. Its IUPAC name is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

• Compound Name: 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• PubChem CID: 167628950
• Molecular Formula: C29H21Cl3N8O
• Molecular Weight: 603.90 g/mol
• Exact Mass: 602.09
• IUPAC Name: 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• SMILES: C=C1CCc2c(ccc(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)c2Cl)N1
• InChI: InChI=1S/C29H21Cl3N8O/c1-13-2-4-15-20(34-13)6-5-16(26(15)32)22-11-33-28(35-22)27-17-9-18(17)29-36-21(10-25(41)40(27)29)19-8-14(30)3-7-23(19)39-12-24(31)37-38-39/h3,5-8,10-12,17-18,27,34H,1-2,4,9H2,(H,33,35)
• InChIKey: OHGXCTYTPWNFLS-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.90
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The IUPAC name of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167628950) is 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

What is the SMILES notation for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The canonical SMILES for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is C=C1CCc2c(ccc(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)c2Cl)N1.

What is the InChIKey of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The InChIKey is OHGXCTYTPWNFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl3N8O/c1-13-2-4-15-20(34-13)6-5-16(26(15)32)22-11-33-28(35-22)27-17-9-18(17)29-36-21(10-25(41)40(27)29)19-8-14(30)3-7-23(19)39-12-24(31)37-38-39/h3,5-8,10-12,17-18,27,34H,1-2,4,9H2,(H,33,35).

What are the key properties of 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 603.90 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-(5-chloro-2-methylidene-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167628950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).