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

C35H47ClN6O — CID 176704316

IUPACN-[(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
SMILESC=N/C=C\C=C/CC(=C(/C)CC)/C(Cl)=C1/CN(c2nc(OC)nc3c2CN(C)C(c2ccccc2CCC)C3)CCCN1
InChIInChI=1S/C35H47ClN6O/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/h9-13,16,18-19,32,38H,4,7-8,14-15,17,20-24H2,1-3,5-6H3/b10-9-,19-13-,27-25+,33-31+
InChIKeyLDUQGWKQMUWIPA-RLGXUAAISA-N
MW603.26 g/mol
LogP7.30
Rot. Bonds11

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

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 (PubChem CID 176704316) has the molecular formula C35H47ClN6O and a molecular weight of 603.26 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176704316
Molecular FormulaC35H47ClN6O
Molecular Weight603.26 g/mol
Exact Mass602.35
IUPAC NameN-[(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
SMILESC=N/C=C\C=C/CC(=C(/C)CC)/C(Cl)=C1/CN(c2nc(OC)nc3c2CN(C)C(c2ccccc2CCC)C3)CCCN1
InChIInChI=1S/C35H47ClN6O/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/h9-13,16,18-19,32,38H,4,7-8,14-15,17,20-24H2,1-3,5-6H3/b10-9-,19-13-,27-25+,33-31+
InChIKeyLDUQGWKQMUWIPA-RLGXUAAISA-N
XLogP7.30
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.26
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enimidamide
CID 176703916
3-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-5-methyl-1,2,4-oxadiazole
CID 176703869
(E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 169145742
3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176704125
4-[[1-[[4-[(5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
CID 176703831
N,N'-diamino-3-chloro-5-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
CID 176704393
4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 176704368
(E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704407
1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 167317664
3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydro-1H-inden-1-ol;pyrrolidine
CID 163223072
(Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-hydroxy-2-propylphenyl)-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704267
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
CID 163222867

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?
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 (CID 176704316) 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.
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?
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 is C=N/C=C\C=C/CC(=C(/C)CC)/C(Cl)=C1/CN(c2nc(OC)nc3c2CN(C)C(c2ccccc2CCC)C3)CCCN1.
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?
The InChIKey is LDUQGWKQMUWIPA-RLGXUAAISA-N. The full InChI is InChI=1S/C35H47ClN6O/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/h9-13,16,18-19,32,38H,4,7-8,14-15,17,20-24H2,1-3,5-6H3/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?
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 has a molecular weight of 603.26 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 176704316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).