7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H24N2O — CID 176702753

IUPAC7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)C1Cc2ccc(C(C)(C)C)cc2CN1C
InChIInChI=1S/C16H24N2O/c1-16(2,3)13-7-6-11-9-14(15(19)17-4)18(5)10-12(11)8-13/h6-8,14H,9-10H2,1-5H3,(H,17,19)
InChIKeyUIIHOVGOJDVPOX-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.09
Rot. Bonds1

About 7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 176702753) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID176702753
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)C1Cc2ccc(C(C)(C)C)cc2CN1C
InChIInChI=1S/C16H24N2O/c1-16(2,3)13-7-6-11-9-14(15(19)17-4)18(5)10-12(11)8-13/h6-8,14H,9-10H2,1-5H3,(H,17,19)
InChIKeyUIIHOVGOJDVPOX-UHFFFAOYSA-N
XLogP2.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
7-amino-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 20588416
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
CID 91895891
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666
6-tert-butyl-2-methyl-3H-isoindol-1-one
CID 58124079
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 97205018
3-(fluoromethyl)-2-methyl-7-(2-methylbutan-2-yl)-3,4-dihydro-1H-isoquinoline
CID 176701735
(3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167800310
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 90188718

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 176702753) is 7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)C1Cc2ccc(C(C)(C)C)cc2CN1C.
What is the InChIKey of 7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UIIHOVGOJDVPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-16(2,3)13-7-6-11-9-14(15(19)17-4)18(5)10-12(11)8-13/h6-8,14H,9-10H2,1-5H3,(H,17,19).
What are the key properties of 7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 260.38 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 176702753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).