7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H30N2O2 — CID 110028319

IUPAC7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(CCCO)NC(=O)N1CCc2ccc(C(C)(C)C)cc2C1
InChIInChI=1S/C19H30N2O2/c1-14(6-5-11-22)20-18(23)21-10-9-15-7-8-17(19(2,3)4)12-16(15)13-21/h7-8,12,14,22H,5-6,9-11,13H2,1-4H3,(H,20,23)
InChIKeyWOTCXOCNDCFDIB-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.21
Rot. Bonds4

About 7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 110028319) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID110028319
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(CCCO)NC(=O)N1CCc2ccc(C(C)(C)C)cc2C1
InChIInChI=1S/C19H30N2O2/c1-14(6-5-11-22)20-18(23)21-10-9-15-7-8-17(19(2,3)4)12-16(15)13-21/h7-8,12,14,22H,5-6,9-11,13H2,1-4H3,(H,20,23)
InChIKeyWOTCXOCNDCFDIB-UHFFFAOYSA-N
XLogP3.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110632531
N-[(2S)-1-(8-tert-butyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]-2-(hydroxyamino)acetamide
CID 138651678
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 90188718
2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120977420
1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 164784627
6-tert-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166237499
7-tert-butyl-N-(2-piperazin-1-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167869599
(2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138653130
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126793713
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 110028319) is 7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(CCCO)NC(=O)N1CCc2ccc(C(C)(C)C)cc2C1.
What is the InChIKey of 7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is WOTCXOCNDCFDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-14(6-5-11-22)20-18(23)21-10-9-15-7-8-17(19(2,3)4)12-16(15)13-21/h7-8,12,14,22H,5-6,9-11,13H2,1-4H3,(H,20,23).
What are the key properties of 7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 318.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 110028319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).