ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide

C32H50N4O — CID 160694945

IUPACethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCC.CC.CC.CC.CCc1cc(-c2ccc(N3CCc4cccc(C(=O)NC)c4C3)nc2C)ccn1
InChIInChI=1S/C24H26N4O.4C2H6/c1-4-19-14-18(10-12-26-19)20-8-9-23(27-16(20)2)28-13-11-17-6-5-7-21(22(17)15-28)24(29)25-3;4*1-2/h5-10,12,14H,4,11,13,15H2,1-3H3,(H,25,29);4*1-2H3
InChIKeyRPWLMONLUYRGAT-UHFFFAOYSA-N
MW506.78 g/mol
LogP8.04
Rot. Bonds4

About ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide

ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 160694945) has the molecular formula C32H50N4O and a molecular weight of 506.78 g/mol. Its IUPAC name is ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Nameethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID160694945
Molecular FormulaC32H50N4O
Molecular Weight506.78 g/mol
Exact Mass506.40
IUPAC Nameethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCC.CC.CC.CC.CCc1cc(-c2ccc(N3CCc4cccc(C(=O)NC)c4C3)nc2C)ccn1
InChIInChI=1S/C24H26N4O.4C2H6/c1-4-19-14-18(10-12-26-19)20-8-9-23(27-16(20)2)28-13-11-17-6-5-7-21(22(17)15-28)24(29)25-3;4*1-2/h5-10,12,14H,4,11,13,15H2,1-3H3,(H,25,29);4*1-2H3
InChIKeyRPWLMONLUYRGAT-UHFFFAOYSA-N
XLogP8.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-pyridinyl]-phenylmethanone
CID 102546473
3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole
CID 158932590
3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
CID 167520800
2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114474676
2-(6-ethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524429
2-[6-cyclopropyl-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 167520967
tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
CID 89498474
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid
CID 175630310
N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 91328314
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 153489234
ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 161033414
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid
CID 89498217

Frequently Asked Questions

What is the IUPAC name of ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 160694945) is ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide is CC.CC.CC.CC.CCc1cc(-c2ccc(N3CCc4cccc(C(=O)NC)c4C3)nc2C)ccn1.
What is the InChIKey of ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is RPWLMONLUYRGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O.4C2H6/c1-4-19-14-18(10-12-26-19)20-8-9-23(27-16(20)2)28-13-11-17-6-5-7-21(22(17)15-28)24(29)25-3;4*1-2/h5-10,12,14H,4,11,13,15H2,1-3H3,(H,25,29);4*1-2H3.
What are the key properties of ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 506.78 g/mol, XLogP of 8.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[5-(2-ethyl-4-pyridinyl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 160694945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).