3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile

C30H31FN6O2 — CID 134442127

IUPAC3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile
SMILESCOc1cc(Nc2ccc3ncc(N4CCC(N(C)C)CC4)nc3c2C#N)ccc1OCc1cccc(F)c1
InChIInChI=1S/C30H31FN6O2/c1-36(2)23-11-13-37(14-12-23)29-18-33-26-9-8-25(24(17-32)30(26)35-29)34-22-7-10-27(28(16-22)38-3)39-19-20-5-4-6-21(31)15-20/h4-10,15-16,18,23,34H,11-14,19H2,1-3H3
InChIKeyRZHWYIGQSCSEBW-UHFFFAOYSA-N
MW526.62 g/mol
LogP5.50
Rot. Bonds8

About 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile

3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile (PubChem CID 134442127) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile
PubChem CID134442127
Molecular FormulaC30H31FN6O2
Molecular Weight526.62 g/mol
Exact Mass526.25
IUPAC Name3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile
SMILESCOc1cc(Nc2ccc3ncc(N4CCC(N(C)C)CC4)nc3c2C#N)ccc1OCc1cccc(F)c1
InChIInChI=1S/C30H31FN6O2/c1-36(2)23-11-13-37(14-12-23)29-18-33-26-9-8-25(24(17-32)30(26)35-29)34-22-7-10-27(28(16-22)38-3)39-19-20-5-4-6-21(31)15-20/h4-10,15-16,18,23,34H,11-14,19H2,1-3H3
InChIKeyRZHWYIGQSCSEBW-UHFFFAOYSA-N
XLogP5.50
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile?
The IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile (CID 134442127) is 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile is COc1cc(Nc2ccc3ncc(N4CCC(N(C)C)CC4)nc3c2C#N)ccc1OCc1cccc(F)c1.
What is the InChIKey of 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile?
The InChIKey is RZHWYIGQSCSEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-36(2)23-11-13-37(14-12-23)29-18-33-26-9-8-25(24(17-32)30(26)35-29)34-22-7-10-27(28(16-22)38-3)39-19-20-5-4-6-21(31)15-20/h4-10,15-16,18,23,34H,11-14,19H2,1-3H3.
What are the key properties of 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile?
3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile has a molecular weight of 526.62 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)piperidin-1-yl]-6-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]quinoxaline-5-carbonitrile is sourced from PubChem (CID 134442127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).