2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid

C19H25NO3 — CID 120977420

IUPAC2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)CN(C(=O)C1CCC1C(=O)O)CC2
InChIInChI=1S/C19H25NO3/c1-19(2,3)14-5-4-12-8-9-20(11-13(12)10-14)17(21)15-6-7-16(15)18(22)23/h4-5,10,15-16H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyDPVLMECFYVUDBW-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.98
Rot. Bonds2

About 2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid

2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 120977420) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID120977420
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)CN(C(=O)C1CCC1C(=O)O)CC2
InChIInChI=1S/C19H25NO3/c1-19(2,3)14-5-4-12-8-9-20(11-13(12)10-14)17(21)15-6-7-16(15)18(22)23/h4-5,10,15-16H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyDPVLMECFYVUDBW-UHFFFAOYSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 119182591
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 90188718
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyloxolan-3-yl)methanone
CID 79759445
2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114824570
acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 143137063
7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110028319
4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 120674494
1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 164784627

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid (CID 120977420) is 2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid is CC(C)(C)c1ccc2c(c1)CN(C(=O)C1CCC1C(=O)O)CC2.
What is the InChIKey of 2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is DPVLMECFYVUDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-19(2,3)14-5-4-12-8-9-20(11-13(12)10-14)17(21)15-6-7-16(15)18(22)23/h4-5,10,15-16H,6-9,11H2,1-3H3,(H,22,23).
What are the key properties of 2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid?
2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).