6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile

C29H32N6O2 — CID 118031293

IUPAC6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C)CC1
InChIInChI=1S/C29H32N6O2/c1-19-9-11-35(12-10-19)17-25-24(14-30)23-13-21(7-8-26(23)33-28(25)37-4)29(36,27-16-31-18-34(27)3)22-6-5-20(2)32-15-22/h5-8,13,15-16,18-19,36H,9-12,17H2,1-4H3
InChIKeyDANNTQCDSPYZQV-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.07
Rot. Bonds6

About 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile

6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile (PubChem CID 118031293) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile
PubChem CID118031293
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C)CC1
InChIInChI=1S/C29H32N6O2/c1-19-9-11-35(12-10-19)17-25-24(14-30)23-13-21(7-8-26(23)33-28(25)37-4)29(36,27-16-31-18-34(27)3)22-6-5-20(2)32-15-22/h5-8,13,15-16,18-19,36H,9-12,17H2,1-4H3
InChIKeyDANNTQCDSPYZQV-UHFFFAOYSA-N
XLogP4.07
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile?
The IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile (CID 118031293) is 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile?
The canonical SMILES for 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(C#N)c1CN1CCC(C)CC1.
What is the InChIKey of 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile?
The InChIKey is DANNTQCDSPYZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-19-9-11-35(12-10-19)17-25-24(14-30)23-13-21(7-8-26(23)33-28(25)37-4)29(36,27-16-31-18-34(27)3)22-6-5-20(2)32-15-22/h5-8,13,15-16,18-19,36H,9-12,17H2,1-4H3.
What are the key properties of 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile?
6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile has a molecular weight of 496.62 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 118031293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).