N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine

C43H38Cl4N6O2 — CID 145481000

IUPACN-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine
SMILESC=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cc(/C(C)=C/N(C=C)c4cc(C)nc5c(OCc6c(Cl)ccnc6Cl)cccc45)nc3Cl)cccc12)N(C)C
InChIInChI=1S/C43H38Cl4N6O2/c1-8-12-36(52(6)7)30-19-26(4)49-40-28(30)13-10-15-38(40)55-24-32-34(45)21-35(51-43(32)47)25(3)22-53(9-2)37-20-27(5)50-41-29(37)14-11-16-39(41)54-23-31-33(44)17-18-48-42(31)46/h8-22H,1-2,23-24H2,3-7H3/b25-22+,36-12-
InChIKeyNKJADUHCRZRCNE-IHJLUWADSA-N
MW812.63 g/mol
LogP12.06
Rot. Bonds13

About N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine

N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine (PubChem CID 145481000) has the molecular formula C43H38Cl4N6O2 and a molecular weight of 812.63 g/mol. Its IUPAC name is N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine
PubChem CID145481000
Molecular FormulaC43H38Cl4N6O2
Molecular Weight812.63 g/mol
Exact Mass810.18
IUPAC NameN-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine
SMILESC=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cc(/C(C)=C/N(C=C)c4cc(C)nc5c(OCc6c(Cl)ccnc6Cl)cccc45)nc3Cl)cccc12)N(C)C
InChIInChI=1S/C43H38Cl4N6O2/c1-8-12-36(52(6)7)30-19-26(4)49-40-28(30)13-10-15-38(40)55-24-32-34(45)21-35(51-43(32)47)25(3)22-53(9-2)37-20-27(5)50-41-29(37)14-11-16-39(41)54-23-31-33(44)17-18-48-42(31)46/h8-22H,1-2,23-24H2,3-7H3/b25-22+,36-12-
InChIKeyNKJADUHCRZRCNE-IHJLUWADSA-N
XLogP12.06
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.63
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]ethanone
CID 89018047
N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-hydroxypropanamide
CID 89018007
N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide
CID 88952684
2-methylpropyl N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]carbamate
CID 88952795
2-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]sulfanyl]-1-piperidin-1-ylethanone
CID 89018108
8-[(3,5-dichloro-2-methoxy-4-pyridinyl)methoxy]-N-ethenyl-2-methyl-N-[(Z)-prop-1-enyl]quinolin-4-amine
CID 89018042
N-[[4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-5-propyl-3-pyridinyl]methyl]-2-ethyl-N,2-dimethylbutanamide
CID 89018023
N-[[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-ethyl-N-methylbutanamide
CID 89018125
1-[5-chloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]propyl N,N-dimethylcarbamate
CID 89018054
N-[[3-[[4-[(1Z)-1-[ethyl(methyl)amino]buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-2-methylpropanamide
CID 88952806
8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-N-(1-phenylethenyl)-N-[(Z)-prop-1-enyl]quinolin-4-amine
CID 89229064
N'-[3,5-dichloro-4-[[4-[ethenyl-[(Z)-prop-1-enyl]amino]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethane-1,2-diamine
CID 89017985

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine?
The IUPAC name of N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine (CID 145481000) is N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine.
What is the SMILES notation for N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine?
The canonical SMILES for N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine is C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cc(/C(C)=C/N(C=C)c4cc(C)nc5c(OCc6c(Cl)ccnc6Cl)cccc45)nc3Cl)cccc12)N(C)C.
What is the InChIKey of N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine?
The InChIKey is NKJADUHCRZRCNE-IHJLUWADSA-N. The full InChI is InChI=1S/C43H38Cl4N6O2/c1-8-12-36(52(6)7)30-19-26(4)49-40-28(30)13-10-15-38(40)55-24-32-34(45)21-35(51-43(32)47)25(3)22-53(9-2)37-20-27(5)50-41-29(37)14-11-16-39(41)54-23-31-33(44)17-18-48-42(31)46/h8-22H,1-2,23-24H2,3-7H3/b25-22+,36-12-.
What are the key properties of N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine?
N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine has a molecular weight of 812.63 g/mol, XLogP of 12.06, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[4,6-dichloro-5-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]prop-1-enyl]-8-[(2,4-dichloro-3-pyridinyl)methoxy]-N-ethenyl-2-methylquinolin-4-amine is sourced from PubChem (CID 145481000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).