4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C40H57ClFN9O — CID 176703736

About 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176703736) has the molecular formula C40H57ClFN9O and a molecular weight of 734.41 g/mol. Its IUPAC name is 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176703736
• Molecular Formula: C40H57ClFN9O
• Molecular Weight: 734.41 g/mol
• Exact Mass: 733.44
• IUPAC Name: 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C(Cl)\C(=C(/C)CC)c4nnc(C)n4C)C3)c2CN1C.FC1CC2CCCN2C1
• InChI: InChI=1S/C33H45ClN8O.C7H12FN/c1-8-13-23-14-10-11-15-24(23)28-18-26-25(19-40(28)5)31(37-33(36-26)43-7)42-17-12-16-35-27(20-42)30(34)29(21(3)9-2)32-39-38-22(4)41(32)6;8-6-4-7-2-1-3-9(7)5-6/h10-11,14-15,28,35H,8-9,12-13,16-20H2,1-7H3;6-7H,1-5H2/b29-21-,30-27+
• InChIKey: SIJJKOWJIZZPMC-URVXOHPLSA-N
• XLogP: 6.93
• TPSA: 87.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.41
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176703736) is 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C(Cl)\C(=C(/C)CC)c4nnc(C)n4C)C3)c2CN1C.FC1CC2CCCN2C1.

What is the InChIKey of 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is SIJJKOWJIZZPMC-URVXOHPLSA-N. The full InChI is InChI=1S/C33H45ClN8O.C7H12FN/c1-8-13-23-14-10-11-15-24(23)28-18-26-25(19-40(28)5)31(37-33(36-26)43-7)42-17-12-16-35-27(20-42)30(34)29(21(3)9-2)32-39-38-22(4)41(32)6;8-6-4-7-2-1-3-9(7)5-6/h10-11,14-15,28,35H,8-9,12-13,16-20H2,1-7H3;6-7H,1-5H2/b29-21-,30-27+;.

What are the key properties of 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 734.41 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176703736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).