(2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one

C29H38ClN3O3S — CID 177299590

IUPAC(2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
SMILESCSc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)c3c(c(C)c2C1=O)O[C@](C)(C1CCC(N(C)C)CC1)C3
InChIInChI=1S/C29H38ClN3O3S/c1-16-13-23(37-6)22(27(34)31-16)15-33-12-11-20-24(28(33)35)17(2)26-21(25(20)30)14-29(3,36-26)18-7-9-19(10-8-18)32(4)5/h13,18-19H,7-12,14-15H2,1-6H3,(H,31,34)/t18?,19?,29-/m0/s1
InChIKeyFDRKKOWDZMAZDA-TVHVKOFWSA-N
MW544.16 g/mol
LogP5.38
Rot. Bonds5

About (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one

(2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one (PubChem CID 177299590) has the molecular formula C29H38ClN3O3S and a molecular weight of 544.16 g/mol. Its IUPAC name is (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one.

Molecular Properties

Compound Name(2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
PubChem CID177299590
Molecular FormulaC29H38ClN3O3S
Molecular Weight544.16 g/mol
Exact Mass543.23
IUPAC Name(2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
SMILESCSc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)c3c(c(C)c2C1=O)O[C@](C)(C1CCC(N(C)C)CC1)C3
InChIInChI=1S/C29H38ClN3O3S/c1-16-13-23(37-6)22(27(34)31-16)15-33-12-11-20-24(28(33)35)17(2)26-21(25(20)30)14-29(3,36-26)18-7-9-19(10-8-18)32(4)5/h13,18-19H,7-12,14-15H2,1-6H3,(H,31,34)/t18?,19?,29-/m0/s1
InChIKeyFDRKKOWDZMAZDA-TVHVKOFWSA-N
XLogP5.38
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.16
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
The IUPAC name of (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one (CID 177299590) is (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one.
What is the SMILES notation for (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
The canonical SMILES for (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one is CSc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)c3c(c(C)c2C1=O)O[C@](C)(C1CCC(N(C)C)CC1)C3.
What is the InChIKey of (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
The InChIKey is FDRKKOWDZMAZDA-TVHVKOFWSA-N. The full InChI is InChI=1S/C29H38ClN3O3S/c1-16-13-23(37-6)22(27(34)31-16)15-33-12-11-20-24(28(33)35)17(2)26-21(25(20)30)14-29(3,36-26)18-7-9-19(10-8-18)32(4)5/h13,18-19H,7-12,14-15H2,1-6H3,(H,31,34)/t18?,19?,29-/m0/s1.
What are the key properties of (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
(2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one has a molecular weight of 544.16 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one is sourced from PubChem (CID 177299590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).