N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide

C25H35N3O4S — CID 124772260

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2cn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C25H35N3O4S/c1-17-11-13-28(14-12-17)33(31,32)23-15-27(25(30)21-9-5-4-8-20(21)23)16-24(29)26-22-10-6-7-18(2)19(22)3/h4-5,8-9,15,17-19,22H,6-7,10-14,16H2,1-3H3,(H,26,29)/t18-,19-,22-/m1/s1
InChIKeySIMSSHIPHKSXCF-WOIUINJBSA-N
MW473.64 g/mol
LogP3.36
Rot. Bonds5

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide (PubChem CID 124772260) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide
PubChem CID124772260
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2cn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C25H35N3O4S/c1-17-11-13-28(14-12-17)33(31,32)23-15-27(25(30)21-9-5-4-8-20(21)23)16-24(29)26-22-10-6-7-18(2)19(22)3/h4-5,8-9,15,17-19,22H,6-7,10-14,16H2,1-3H3,(H,26,29)/t18-,19-,22-/m1/s1
InChIKeySIMSSHIPHKSXCF-WOIUINJBSA-N
XLogP3.36
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 11918031
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749483
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one
CID 22430228
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932643
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11938600
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(9-oxoacridin-10-yl)acetamide
CID 98750987
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11940162
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one
CID 22430231
3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2399947
3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 129376552

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide (CID 124772260) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide is CC1CCN(S(=O)(=O)c2cn(CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(=O)c3ccccc23)CC1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The InChIKey is SIMSSHIPHKSXCF-WOIUINJBSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-17-11-13-28(14-12-17)33(31,32)23-15-27(25(30)21-9-5-4-8-20(21)23)16-24(29)26-22-10-6-7-18(2)19(22)3/h4-5,8-9,15,17-19,22H,6-7,10-14,16H2,1-3H3,(H,26,29)/t18-,19-,22-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide has a molecular weight of 473.64 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide is sourced from PubChem (CID 124772260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).