N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide

C25H29N3O4S — CID 166798651

IUPACN-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCCn1ccc2c(c1=O)C(Cc1cccc(-c3cccn(C)c3=O)c1)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C25H29N3O4S/c1-4-28-14-12-18-10-11-22(26-33(3,31)32)21(23(18)25(28)30)16-17-7-5-8-19(15-17)20-9-6-13-27(2)24(20)29/h5-9,12-15,21-22,26H,4,10-11,16H2,1-3H3
InChIKeyAPSPNNKXXCVQDW-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.42
Rot. Bonds6

About N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide

N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide (PubChem CID 166798651) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
PubChem CID166798651
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
SMILESCCn1ccc2c(c1=O)C(Cc1cccc(-c3cccn(C)c3=O)c1)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C25H29N3O4S/c1-4-28-14-12-18-10-11-22(26-33(3,31)32)21(23(18)25(28)30)16-17-7-5-8-19(15-17)20-9-6-13-27(2)24(20)29/h5-9,12-15,21-22,26H,4,10-11,16H2,1-3H3
InChIKeyAPSPNNKXXCVQDW-UHFFFAOYSA-N
XLogP2.42
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 167343018
N-[2-ethyl-8-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 166798626
N-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167342977
N-[(7S,8S)-8-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-7-yl]methanesulfonamide
CID 150648249
N-[(7S,8R)-1-oxo-8-[(6-phenyl-2-pyridinyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 162346046
N-[(5S,6S)-2-ethyl-3-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]methanesulfonamide
CID 162346056
N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 167342971
1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one
CID 172704121
N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 162345983
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
N-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The IUPAC name of N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide (CID 166798651) is N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The canonical SMILES for N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide is CCn1ccc2c(c1=O)C(Cc1cccc(-c3cccn(C)c3=O)c1)C(NS(C)(=O)=O)CC2.
What is the InChIKey of N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
The InChIKey is APSPNNKXXCVQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-4-28-14-12-18-10-11-22(26-33(3,31)32)21(23(18)25(28)30)16-17-7-5-8-19(15-17)20-9-6-13-27(2)24(20)29/h5-9,12-15,21-22,26H,4,10-11,16H2,1-3H3.
What are the key properties of N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide?
N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-8-[[3-(1-methyl-2-oxo-3-pyridinyl)phenyl]methyl]-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide is sourced from PubChem (CID 166798651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).