2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C26H29N3O4S — CID 1279854

IUPAC2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)NC[C@H]3CCCO3)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H29N3O4S/c1-26(2)11-20-24(21(30)12-26)23(16-6-8-17(32-3)9-7-16)19(13-27)25(29-20)34-15-22(31)28-14-18-5-4-10-33-18/h6-9,18H,4-5,10-12,14-15H2,1-3H3,(H,28,31)/t18-/m1/s1
InChIKeyYNLHXHSTKKHXJE-GOSISDBHSA-N
MW479.60 g/mol
LogP4.17
Rot. Bonds7

About 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 1279854) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID1279854
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)NC[C@H]3CCCO3)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H29N3O4S/c1-26(2)11-20-24(21(30)12-26)23(16-6-8-17(32-3)9-7-16)19(13-27)25(29-20)34-15-22(31)28-14-18-5-4-10-33-18/h6-9,18H,4-5,10-12,14-15H2,1-3H3,(H,28,31)/t18-/m1/s1
InChIKeyYNLHXHSTKKHXJE-GOSISDBHSA-N
XLogP4.17
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3780179
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41481386
2-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]acetamide
CID 4053891
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1174649
3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 2243000
2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92869820
2-[[2-(3-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 51436052
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 18561744
2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 43952697
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2124643
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
CID 2059694
2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51408170

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 1279854) is 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(-c2c(C#N)c(SCC(=O)NC[C@H]3CCCO3)nc3c2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is YNLHXHSTKKHXJE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-26(2)11-20-24(21(30)12-26)23(16-6-8-17(32-3)9-7-16)19(13-27)25(29-20)34-15-22(31)28-14-18-5-4-10-33-18/h6-9,18H,4-5,10-12,14-15H2,1-3H3,(H,28,31)/t18-/m1/s1.
What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 479.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1279854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).