N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C15H28N2O — CID 23552141

IUPACN-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCN1CC2CCCCC2CC1C(=O)NC(C)(C)C
InChIInChI=1S/C15H28N2O/c1-15(2,3)16-14(18)13-9-11-7-5-6-8-12(11)10-17(13)4/h11-13H,5-10H2,1-4H3,(H,16,18)
InChIKeyXOEZHOWGAIVNID-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.41
Rot. Bonds1

About N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 23552141) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID23552141
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC NameN-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCN1CC2CCCCC2CC1C(=O)NC(C)(C)C
InChIInChI=1S/C15H28N2O/c1-15(2,3)16-14(18)13-9-11-7-5-6-8-12(11)10-17(13)4/h11-13H,5-10H2,1-4H3,(H,16,18)
InChIKeyXOEZHOWGAIVNID-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 5288070
N,N,2-trimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-3-carboxamide
CID 20624795
(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylsulfanylpropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59915602
(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
CID 688323
(3S,4aS,8aS)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylsulfanylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10574812
4-cyclobutyl-1-methylpyrrolidine-2-carboxylic acid
CID 105440635
(2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide
CID 18650727
(4aS,8aS)-N-tert-butyl-2-[(3R)-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 70995443
tert-butyl N-[2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate
CID 10414304
tert-butyl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327407
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220
N-tert-butylcyclooctanecarboxamide
CID 65022804

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 23552141) is N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CN1CC2CCCCC2CC1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XOEZHOWGAIVNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-15(2,3)16-14(18)13-9-11-7-5-6-8-12(11)10-17(13)4/h11-13H,5-10H2,1-4H3,(H,16,18).
What are the key properties of N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 252.40 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 23552141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).