2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C27H27N5OS — CID 3940976

IUPAC2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)C2c1cccnc1
InChIInChI=1S/C27H27N5OS/c1-27(2)11-20-24(21(33)12-27)23(16-7-6-10-31-15-16)19(14-29)25(30)32(20)26-18(13-28)17-8-4-3-5-9-22(17)34-26/h6-7,10,15,23H,3-5,8-9,11-12,30H2,1-2H3
InChIKeyFGLFCLPMEPREPS-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.22
Rot. Bonds2

About 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3940976) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3940976
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)C2c1cccnc1
InChIInChI=1S/C27H27N5OS/c1-27(2)11-20-24(21(33)12-27)23(16-7-6-10-31-15-16)19(14-29)25(30)32(20)26-18(13-28)17-8-4-3-5-9-22(17)34-26/h6-7,10,15,23H,3-5,8-9,11-12,30H2,1-2H3
InChIKeyFGLFCLPMEPREPS-UHFFFAOYSA-N
XLogP5.22
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3483653
methyl 2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3534289
methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41200664
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3873298
methyl 2-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7046471
2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2969258
(4R)-2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1042101
ethyl 2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3540433
2-[7,7-dimethyl-4-(3-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 5294736
2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23858010
2-[(4R)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 42578927
2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 42578926

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3940976) is 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)C2c1cccnc1.
What is the InChIKey of 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is FGLFCLPMEPREPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-27(2)11-20-24(21(33)12-27)23(16-7-6-10-31-15-16)19(14-29)25(30)32(20)26-18(13-28)17-8-4-3-5-9-22(17)34-26/h6-7,10,15,23H,3-5,8-9,11-12,30H2,1-2H3.
What are the key properties of 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 469.61 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3940976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).