N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C42H59ClFN7O — CID 176704315

About N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176704315) has the molecular formula C42H59ClFN7O and a molecular weight of 732.43 g/mol. Its IUPAC name is N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176704315
• Molecular Formula: C42H59ClFN7O
• Molecular Weight: 732.43 g/mol
• Exact Mass: 731.45
• IUPAC Name: N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C=N/C=C\C=C/CC(=C(/C)CC)/C(Cl)=C1/CN(c2nc(OC)nc3c2CN(C)C(c2ccccc2CCC)C3)CCCN1.FC1CC2CCCN2C1
• InChI: InChI=1S/C35H47ClN6O.C7H12FN/c1-7-15-26-16-11-12-18-28(26)32-22-30-29(23-41(32)5)34(40-35(39-30)43-6)42-21-14-20-38-31(24-42)33(36)27(25(3)8-2)17-10-9-13-19-37-4;8-6-4-7-2-1-3-9(7)5-6/h9-13,16,18-19,32,38H,4,7-8,14-15,17,20-24H2,1-3,5-6H3;6-7H,1-5H2/b10-9-,19-13-,27-25+,33-31+
• InChIKey: VTYWZESDVIORHA-RQUCICMSSA-N
• XLogP: 8.50
• TPSA: 69.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.43
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176704315) is N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C=N/C=C\C=C/CC(=C(/C)CC)/C(Cl)=C1/CN(c2nc(OC)nc3c2CN(C)C(c2ccccc2CCC)C3)CCCN1.FC1CC2CCCN2C1.

What is the InChIKey of N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is VTYWZESDVIORHA-RQUCICMSSA-N. The full InChI is InChI=1S/C35H47ClN6O.C7H12FN/c1-7-15-26-16-11-12-18-28(26)32-22-30-29(23-41(32)5)34(40-35(39-30)43-6)42-21-14-20-38-31(24-42)33(36)27(25(3)8-2)17-10-9-13-19-37-4;8-6-4-7-2-1-3-9(7)5-6/h9-13,16,18-19,32,38H,4,7-8,14-15,17,20-24H2,1-3,5-6H3;6-7H,1-5H2/b10-9-,19-13-,27-25+,33-31+;.

What are the key properties of N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 732.43 g/mol, XLogP of 8.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,3Z,6E)-6-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-7-methylnona-1,3,6-trienyl]methanimine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176704315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).