2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol

C37H37Cl2N4O+ — CID 169234241

IUPAC2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol
SMILESC/C=C(/NCC(c1ccccc1)c1cc(C2C[N+]2(C)C)c(O)c(-c2ccc(C)c(Cl)c2Cl)n1)c1ccc2ncc(C)cc2c1
InChIInChI=1S/C37H36Cl2N4O/c1-6-30(25-13-15-31-26(17-25)16-22(2)19-40-31)41-20-29(24-10-8-7-9-11-24)32-18-28(33-21-43(33,4)5)37(44)36(42-32)27-14-12-23(3)34(38)35(27)39/h6-19,29,33,41H,20-21H2,1-5H3/p+1/b30-6+
InChIKeyQBBLGQHJDHGWMG-KSJARQFSSA-O
MW624.64 g/mol
LogP8.84
Rot. Bonds8

About 2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol

2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol (PubChem CID 169234241) has the molecular formula C37H37Cl2N4O+ and a molecular weight of 624.64 g/mol. Its IUPAC name is 2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol.

Molecular Properties

Compound Name2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol
PubChem CID169234241
Molecular FormulaC37H37Cl2N4O+
Molecular Weight624.64 g/mol
Exact Mass623.23
IUPAC Name2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol
SMILESC/C=C(/NCC(c1ccccc1)c1cc(C2C[N+]2(C)C)c(O)c(-c2ccc(C)c(Cl)c2Cl)n1)c1ccc2ncc(C)cc2c1
InChIInChI=1S/C37H36Cl2N4O/c1-6-30(25-13-15-31-26(17-25)16-22(2)19-40-31)41-20-29(24-10-8-7-9-11-24)32-18-28(33-21-43(33,4)5)37(44)36(42-32)27-14-12-23(3)34(38)35(27)39/h6-19,29,33,41H,20-21H2,1-5H3/p+1/b30-6+
InChIKeyQBBLGQHJDHGWMG-KSJARQFSSA-O
XLogP8.84
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-7-[[3-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propylamino]methyl]quinolin-8-ol;trihydrochloride
CID 90665175
6-[Bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol
CID 148636117
7-[(3-Chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol
CID 166764963
6-[2-[1-[4-(Butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol
CID 169233872
5-Chloro-7-{{3-{methyl[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino}propylamino}methyl}quinolin-8-ol Dihydrochloride
CID 46855351
7-[(2,3-Dichlorophenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol
CID 53307497
7-[1-(2,3-Dichlorophenyl)-2-pyridin-3-ylethyl]quinolin-8-ol
CID 58543216
7-[(4-Chloro-3-methylanilino)-(3,4-dichlorophenyl)methyl]quinolin-8-ol
CID 67987484
6-[Bis(4-chlorophenyl)methyl]-4-(piperidin-4-ylamino)quinolin-8-ol
CID 145265412
6-[Bis(4-chlorophenyl)methyl]-4-(piperidin-4-ylamino)quinolin-8-ol;ethene
CID 145265419
6-[Bis(4-chlorophenyl)methyl]-4-[(1-iodopiperidin-4-yl)amino]quinolin-8-ol
CID 145265481
5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol
CID 168882814

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol?
The IUPAC name of 2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol (CID 169234241) is 2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol.
What is the SMILES notation for 2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol?
The canonical SMILES for 2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol is C/C=C(/NCC(c1ccccc1)c1cc(C2C[N+]2(C)C)c(O)c(-c2ccc(C)c(Cl)c2Cl)n1)c1ccc2ncc(C)cc2c1.
What is the InChIKey of 2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol?
The InChIKey is QBBLGQHJDHGWMG-KSJARQFSSA-O. The full InChI is InChI=1S/C37H36Cl2N4O/c1-6-30(25-13-15-31-26(17-25)16-22(2)19-40-31)41-20-29(24-10-8-7-9-11-24)32-18-28(33-21-43(33,4)5)37(44)36(42-32)27-14-12-23(3)34(38)35(27)39/h6-19,29,33,41H,20-21H2,1-5H3/p+1/b30-6+.
What are the key properties of 2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol?
2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol has a molecular weight of 624.64 g/mol, XLogP of 8.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloro-4-methylphenyl)-4-(1,1-dimethylaziridin-1-ium-2-yl)-6-[2-[[(E)-1-(3-methylquinolin-6-yl)prop-1-enyl]amino]-1-phenylethyl]pyridin-3-ol is sourced from PubChem (CID 169234241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).