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

C27H27N3O5 — CID 1253532

IUPAC(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(OC)c(N2C(N)=C(C#N)[C@@H](c3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)c1
InChIInChI=1S/C27H27N3O5/c1-27(2)11-19-25(20(31)12-27)24(15-5-7-22-23(9-15)35-14-34-22)17(13-28)26(29)30(19)18-10-16(32-3)6-8-21(18)33-4/h5-10,24H,11-12,14,29H2,1-4H3/t24-/m1/s1
InChIKeyJXQKOYZBAPUERQ-XMMPIXPASA-N
MW473.53 g/mol
LogP4.37
Rot. Bonds4

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

(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 1253532) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID1253532
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(OC)c(N2C(N)=C(C#N)[C@@H](c3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)c1
InChIInChI=1S/C27H27N3O5/c1-27(2)11-19-25(20(31)12-27)24(15-5-7-22-23(9-15)35-14-34-22)17(13-28)26(29)30(19)18-10-16(32-3)6-8-21(18)33-4/h5-10,24H,11-12,14,29H2,1-4H3/t24-/m1/s1
InChIKeyJXQKOYZBAPUERQ-XMMPIXPASA-N
XLogP4.37
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3242241
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041239
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035437
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5036060
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254185
(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254152
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045923
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3862252
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254295
(4S)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304434

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 1253532) is (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(OC)c(N2C(N)=C(C#N)[C@@H](c3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)c1.
What is the InChIKey of (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is JXQKOYZBAPUERQ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27N3O5/c1-27(2)11-19-25(20(31)12-27)24(15-5-7-22-23(9-15)35-14-34-22)17(13-28)26(29)30(19)18-10-16(32-3)6-8-21(18)33-4/h5-10,24H,11-12,14,29H2,1-4H3/t24-/m1/s1.
What are the key properties of (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 473.53 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 1253532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).