2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile

C30H29N7O — CID 66895614

IUPAC2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCC(C#N)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccnc(N6CCN(C)CC6)c5)cc4c32)cc1
InChIInChI=1S/C30H29N7O/c1-20(18-31)21-4-7-24(8-5-21)37-29-25-16-22(6-9-26(25)33-19-27(29)35(3)30(37)38)23-10-11-32-28(17-23)36-14-12-34(2)13-15-36/h4-11,16-17,19-20H,12-15H2,1-3H3
InChIKeyIQIMZIQYGWWGAO-UHFFFAOYSA-N
MW503.61 g/mol
LogP4.32
Rot. Bonds4

About 2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile

2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 66895614) has the molecular formula C30H29N7O and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID66895614
Molecular FormulaC30H29N7O
Molecular Weight503.61 g/mol
Exact Mass503.24
IUPAC Name2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCC(C#N)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccnc(N6CCN(C)CC6)c5)cc4c32)cc1
InChIInChI=1S/C30H29N7O/c1-20(18-31)21-4-7-24(8-5-21)37-29-25-16-22(6-9-26(25)33-19-27(29)35(3)30(37)38)23-10-11-32-28(17-23)36-14-12-34(2)13-15-36/h4-11,16-17,19-20H,12-15H2,1-3H3
InChIKeyIQIMZIQYGWWGAO-UHFFFAOYSA-N
XLogP4.32
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile (CID 66895614) is 2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile is CC(C#N)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccnc(N6CCN(C)CC6)c5)cc4c32)cc1.
What is the InChIKey of 2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is IQIMZIQYGWWGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O/c1-20(18-31)21-4-7-24(8-5-21)37-29-25-16-22(6-9-26(25)33-19-27(29)35(3)30(37)38)23-10-11-32-28(17-23)36-14-12-34(2)13-15-36/h4-11,16-17,19-20H,12-15H2,1-3H3.
What are the key properties of 2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?
2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 503.61 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 66895614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).