4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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

C41H55ClFN7O — CID 176703880

IUPAC4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C(Cl)\C(=C(/C)CC)c4ccccn4)C3)c2CN1C.FC1CC2CCCN2C1
InChIInChI=1S/C34H43ClN6O.C7H12FN/c1-6-13-24-14-8-9-15-25(24)30-20-28-26(21-40(30)4)33(39-34(38-28)42-5)41-19-12-18-37-29(22-41)32(35)31(23(3)7-2)27-16-10-11-17-36-27;8-6-4-7-2-1-3-9(7)5-6/h8-11,14-17,30,37H,6-7,12-13,18-22H2,1-5H3;6-7H,1-5H2/b31-23+,32-29+;
InChIKeyHMLBXILQLUAZOE-RVUJNXQGSA-N
MW716.39 g/mol
LogP7.89
Rot. Bonds8

About 4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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-3-methyl-2-pyridin-2-ylpent-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 176703880) has the molecular formula C41H55ClFN7O and a molecular weight of 716.39 g/mol. Its IUPAC name is 4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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 Name4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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 CID176703880
Molecular FormulaC41H55ClFN7O
Molecular Weight716.39 g/mol
Exact Mass715.41
IUPAC Name4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C(Cl)\C(=C(/C)CC)c4ccccn4)C3)c2CN1C.FC1CC2CCCN2C1
InChIInChI=1S/C34H43ClN6O.C7H12FN/c1-6-13-24-14-8-9-15-25(24)30-20-28-26(21-40(30)4)33(39-34(38-28)42-5)41-19-12-18-37-29(22-41)32(35)31(23(3)7-2)27-16-10-11-17-36-27;8-6-4-7-2-1-3-9(7)5-6/h8-11,14-17,30,37H,6-7,12-13,18-22H2,1-5H3;6-7H,1-5H2/b31-23+,32-29+;
InChIKeyHMLBXILQLUAZOE-RVUJNXQGSA-N
XLogP7.89
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.39
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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 with MolForge

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Related Compounds

US11453683, Example 309
CID 156124733
US11453683, Example 407
CID 156124759
US11453683, Example 417
CID 156124769
US11453683, Example 300
CID 156124866
US11453683, Example 447
CID 156124944
US11453683, Example 218
CID 156124958
US11453683, Example 295
CID 156125047
US11453683, Example 294
CID 156125048
US11453683, Example 299
CID 156125051
US11453683, Example 275
CID 156125315
US11453683, Example 348
CID 165163028
US11453683, Example 272
CID 156124787

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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-3-methyl-2-pyridin-2-ylpent-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 176703880) is 4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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-3-methyl-2-pyridin-2-ylpent-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-3-methyl-2-pyridin-2-ylpent-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)c4ccccn4)C3)c2CN1C.FC1CC2CCCN2C1.
What is the InChIKey of 4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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 HMLBXILQLUAZOE-RVUJNXQGSA-N. The full InChI is InChI=1S/C34H43ClN6O.C7H12FN/c1-6-13-24-14-8-9-15-25(24)30-20-28-26(21-40(30)4)33(39-34(38-28)42-5)41-19-12-18-37-29(22-41)32(35)31(23(3)7-2)27-16-10-11-17-36-27;8-6-4-7-2-1-3-9(7)5-6/h8-11,14-17,30,37H,6-7,12-13,18-22H2,1-5H3;6-7H,1-5H2/b31-23+,32-29+;.
What are the key properties of 4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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-3-methyl-2-pyridin-2-ylpent-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 716.39 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[(E)-1-chloro-3-methyl-2-pyridin-2-ylpent-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 176703880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).