8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine

C32H33ClN6O — CID 156532654

IUPAC8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine
SMILES[H]/N=c1\n(C)c2cnc3ccc(-c4ccc(Cl)cc4)cc3c2n1-c1cc(CN=C)c(N2CC(C)OC(C)C2)cc1C
InChIInChI=1S/C32H33ClN6O/c1-19-12-29(38-17-20(2)40-21(3)18-38)24(15-35-4)14-28(19)39-31-26-13-23(22-6-9-25(33)10-7-22)8-11-27(26)36-16-30(31)37(5)32(39)34/h6-14,16,20-21,34H,4,15,17-18H2,1-3,5H3/b34-32+
InChIKeyOYPZOQPHFONZMH-NWBJSICCSA-N
MW553.11 g/mol
LogP6.44
Rot. Bonds5

About 8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine

8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine (PubChem CID 156532654) has the molecular formula C32H33ClN6O and a molecular weight of 553.11 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine.

Molecular Properties

Compound Name8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine
PubChem CID156532654
Molecular FormulaC32H33ClN6O
Molecular Weight553.11 g/mol
Exact Mass552.24
IUPAC Name8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine
SMILES[H]/N=c1\n(C)c2cnc3ccc(-c4ccc(Cl)cc4)cc3c2n1-c1cc(CN=C)c(N2CC(C)OC(C)C2)cc1C
InChIInChI=1S/C32H33ClN6O/c1-19-12-29(38-17-20(2)40-21(3)18-38)24(15-35-4)14-28(19)39-31-26-13-23(22-6-9-25(33)10-7-22)8-11-27(26)36-16-30(31)37(5)32(39)34/h6-14,16,20-21,34H,4,15,17-18H2,1-3,5H3/b34-32+
InChIKeyOYPZOQPHFONZMH-NWBJSICCSA-N
XLogP6.44
TPSA71.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.11
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine?
The IUPAC name of 8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine (CID 156532654) is 8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine.
What is the SMILES notation for 8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine?
The canonical SMILES for 8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine is [H]/N=c1\n(C)c2cnc3ccc(-c4ccc(Cl)cc4)cc3c2n1-c1cc(CN=C)c(N2CC(C)OC(C)C2)cc1C.
What is the InChIKey of 8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine?
The InChIKey is OYPZOQPHFONZMH-NWBJSICCSA-N. The full InChI is InChI=1S/C32H33ClN6O/c1-19-12-29(38-17-20(2)40-21(3)18-38)24(15-35-4)14-28(19)39-31-26-13-23(22-6-9-25(33)10-7-22)8-11-27(26)36-16-30(31)37(5)32(39)34/h6-14,16,20-21,34H,4,15,17-18H2,1-3,5H3/b34-32+.
What are the key properties of 8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine?
8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine has a molecular weight of 553.11 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine is sourced from PubChem (CID 156532654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).