methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate

C32H30FN7O2 — CID 156532664

IUPACmethyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate
SMILESCOC(=O)/N=c1\n(C)c2cnc3ccc(-c4cccc(F)c4)cc3c2n1-c1cc(C#N)c(N2CCN(C)CC2)cc1C
InChIInChI=1S/C32H30FN7O2/c1-20-14-28(39-12-10-37(2)11-13-39)23(18-34)17-27(20)40-30-25-16-22(21-6-5-7-24(33)15-21)8-9-26(25)35-19-29(30)38(3)31(40)36-32(41)42-4/h5-9,14-17,19H,10-13H2,1-4H3/b36-31+
InChIKeyJUBHLDDMOCHPHK-XKMRCYARSA-N
MW563.64 g/mol
LogP4.92
Rot. Bonds3

About methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate

methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate (PubChem CID 156532664) has the molecular formula C32H30FN7O2 and a molecular weight of 563.64 g/mol. Its IUPAC name is methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate.

Molecular Properties

Compound Namemethyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate
PubChem CID156532664
Molecular FormulaC32H30FN7O2
Molecular Weight563.64 g/mol
Exact Mass563.24
IUPAC Namemethyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate
SMILESCOC(=O)/N=c1\n(C)c2cnc3ccc(-c4cccc(F)c4)cc3c2n1-c1cc(C#N)c(N2CCN(C)CC2)cc1C
InChIInChI=1S/C32H30FN7O2/c1-20-14-28(39-12-10-37(2)11-13-39)23(18-34)17-27(20)40-30-25-16-22(21-6-5-7-24(33)15-21)8-9-26(25)35-19-29(30)38(3)31(40)36-32(41)42-4/h5-9,14-17,19H,10-13H2,1-4H3/b36-31+
InChIKeyJUBHLDDMOCHPHK-XKMRCYARSA-N
XLogP4.92
TPSA91.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate?
The IUPAC name of methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate (CID 156532664) is methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate.
What is the SMILES notation for methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate?
The canonical SMILES for methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate is COC(=O)/N=c1\n(C)c2cnc3ccc(-c4cccc(F)c4)cc3c2n1-c1cc(C#N)c(N2CCN(C)CC2)cc1C.
What is the InChIKey of methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate?
The InChIKey is JUBHLDDMOCHPHK-XKMRCYARSA-N. The full InChI is InChI=1S/C32H30FN7O2/c1-20-14-28(39-12-10-37(2)11-13-39)23(18-34)17-27(20)40-30-25-16-22(21-6-5-7-24(33)15-21)8-9-26(25)35-19-29(30)38(3)31(40)36-32(41)42-4/h5-9,14-17,19H,10-13H2,1-4H3/b36-31+.
What are the key properties of methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate?
methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate has a molecular weight of 563.64 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate is sourced from PubChem (CID 156532664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).