(3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H25N3O4S — CID 49354965

IUPAC(3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1c(C)cnc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)c1C
InChIInChI=1S/C20H25N3O4S/c1-13-10-21-17(14(2)19(13)27-3)11-22-20(24)18-9-15-7-5-6-8-16(15)12-23(18)28(4,25)26/h5-8,10,18H,9,11-12H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyNDJOETLMZANTAB-SFHVURJKSA-N
MW403.50 g/mol
LogP1.71
Rot. Bonds5

About (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 49354965) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID49354965
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1c(C)cnc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)c1C
InChIInChI=1S/C20H25N3O4S/c1-13-10-21-17(14(2)19(13)27-3)11-22-20(24)18-9-15-7-5-6-8-16(15)12-23(18)28(4,25)26/h5-8,10,18H,9,11-12H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyNDJOETLMZANTAB-SFHVURJKSA-N
XLogP1.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 49354965) is (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1c(C)cnc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)c1C.
What is the InChIKey of (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NDJOETLMZANTAB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-13-10-21-17(14(2)19(13)27-3)11-22-20(24)18-9-15-7-5-6-8-16(15)12-23(18)28(4,25)26/h5-8,10,18H,9,11-12H2,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 49354965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).