2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C27H30N4O3 — CID 2949930

IUPAC2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C27H30N4O3/c1-5-33-18-9-10-23(34-6-2)19(12-18)24-20(15-28)26(29)31(17-8-7-11-30-16-17)21-13-27(3,4)14-22(32)25(21)24/h7-12,16,24H,5-6,13-14,29H2,1-4H3
InChIKeyKAQWNDYSAWKCFM-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.82
Rot. Bonds6

About 2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 2949930) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID2949930
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C27H30N4O3/c1-5-33-18-9-10-23(34-6-2)19(12-18)24-20(15-28)26(29)31(17-8-7-11-30-16-17)21-13-27(3,4)14-22(32)25(21)24/h7-12,16,24H,5-6,13-14,29H2,1-4H3
InChIKeyKAQWNDYSAWKCFM-UHFFFAOYSA-N
XLogP4.82
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 2949930) is 2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is CCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is KAQWNDYSAWKCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-5-33-18-9-10-23(34-6-2)19(12-18)24-20(15-28)26(29)31(17-8-7-11-30-16-17)21-13-27(3,4)14-22(32)25(21)24/h7-12,16,24H,5-6,13-14,29H2,1-4H3.
What are the key properties of 2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 458.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 2949930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).