4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile

C31H35N7O2 — CID 178139254

IUPAC4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
SMILESCc1cc2c(N3CCN(C)c4cc(-c5cn[nH]c5)c(C#N)cc43)cc(OCC3CCCN(C)C3)cc2n(C)c1=O
InChIInChI=1S/C31H35N7O2/c1-20-10-26-27(37(4)31(20)39)12-24(40-19-21-6-5-7-35(2)18-21)13-28(26)38-9-8-36(3)29-14-25(23-16-33-34-17-23)22(15-32)11-30(29)38/h10-14,16-17,21H,5-9,18-19H2,1-4H3,(H,33,34)
InChIKeyLWDGUFHSNWAMFG-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.42
Rot. Bonds5

About 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile

4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 178139254) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
PubChem CID178139254
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Name4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
SMILESCc1cc2c(N3CCN(C)c4cc(-c5cn[nH]c5)c(C#N)cc43)cc(OCC3CCCN(C)C3)cc2n(C)c1=O
InChIInChI=1S/C31H35N7O2/c1-20-10-26-27(37(4)31(20)39)12-24(40-19-21-6-5-7-35(2)18-21)13-28(26)38-9-8-36(3)29-14-25(23-16-33-34-17-23)22(15-32)11-30(29)38/h10-14,16-17,21H,5-9,18-19H2,1-4H3,(H,33,34)
InChIKeyLWDGUFHSNWAMFG-UHFFFAOYSA-N
XLogP4.42
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile (CID 178139254) is 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile is Cc1cc2c(N3CCN(C)c4cc(-c5cn[nH]c5)c(C#N)cc43)cc(OCC3CCCN(C)C3)cc2n(C)c1=O.
What is the InChIKey of 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?
The InChIKey is LWDGUFHSNWAMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-20-10-26-27(37(4)31(20)39)12-24(40-19-21-6-5-7-35(2)18-21)13-28(26)38-9-8-36(3)29-14-25(23-16-33-34-17-23)22(15-32)11-30(29)38/h10-14,16-17,21H,5-9,18-19H2,1-4H3,(H,33,34).
What are the key properties of 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile?
4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 537.67 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dimethyl-7-[(1-methylpiperidin-3-yl)methoxy]-2-oxoquinolin-5-yl]-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 178139254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).