2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H27N3O3S — CID 50973049

IUPAC2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN1Cc2ccccc2CC1C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O3S/c1-3-20-13-15-7-5-4-6-14(15)12-17(20)18(22)19-16-8-10-21(11-9-16)25(2,23)24/h4-7,16-17H,3,8-13H2,1-2H3,(H,19,22)
InChIKeyIAEDREZHAUMZTF-UHFFFAOYSA-N
MW365.50 g/mol
LogP0.97
Rot. Bonds4

About 2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 50973049) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID50973049
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN1Cc2ccccc2CC1C(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O3S/c1-3-20-13-15-7-5-4-6-14(15)12-17(20)18(22)19-16-8-10-21(11-9-16)25(2,23)24/h4-7,16-17H,3,8-13H2,1-2H3,(H,19,22)
InChIKeyIAEDREZHAUMZTF-UHFFFAOYSA-N
XLogP0.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46541475
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3R)-N-[1-(2-fluorophenyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 124756572
N-(1-ethylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42886348
(3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136584999
2-(methylamino)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 61378831
(3R)-N-cyclopropyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146134701
(3R)-1-cyclopropyl-N-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 94008544
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131902391
2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 45146950
(2S)-2-amino-N-(1-methylsulfonylpiperidin-4-yl)-2-phenylacetamide
CID 104897197
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 16613527

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 50973049) is 2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCN1Cc2ccccc2CC1C(=O)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IAEDREZHAUMZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-3-20-13-15-7-5-4-6-14(15)12-17(20)18(22)19-16-8-10-21(11-9-16)25(2,23)24/h4-7,16-17H,3,8-13H2,1-2H3,(H,19,22).
What are the key properties of 2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 50973049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).