N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H23N3O3S — CID 47044652

IUPACN-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)CC(C)C#N
InChIInChI=1S/C17H23N3O3S/c1-4-24(22,23)20-12-15-8-6-5-7-14(15)9-16(20)17(21)19(3)11-13(2)10-18/h5-8,13,16H,4,9,11-12H2,1-3H3
InChIKeyAVYPLACLPJXFHT-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.38
Rot. Bonds5

About N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 47044652) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID47044652
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)CC(C)C#N
InChIInChI=1S/C17H23N3O3S/c1-4-24(22,23)20-12-15-8-6-5-7-14(15)9-16(20)17(21)19(3)11-13(2)10-18/h5-8,13,16H,4,9,11-12H2,1-3H3
InChIKeyAVYPLACLPJXFHT-UHFFFAOYSA-N
XLogP1.38
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 47044652) is N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N(C)CC(C)C#N.
What is the InChIKey of N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AVYPLACLPJXFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-24(22,23)20-12-15-8-6-5-7-14(15)9-16(20)17(21)19(3)11-13(2)10-18/h5-8,13,16H,4,9,11-12H2,1-3H3.
What are the key properties of N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-2-ethylsulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 47044652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).