7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline

C17H23N — CID 171575502

IUPAC7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline
SMILESCC#Cc1cc(C(C)(C)C)cc2c1CCN(C)C2
InChIInChI=1S/C17H23N/c1-6-7-13-10-15(17(2,3)4)11-14-12-18(5)9-8-16(13)14/h10-11H,8-9,12H2,1-5H3
InChIKeyYSXLSPORCMAQCQ-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.34
Rot. Bonds

About 7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline

7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline (PubChem CID 171575502) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline
PubChem CID171575502
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline
SMILESCC#Cc1cc(C(C)(C)C)cc2c1CCN(C)C2
InChIInChI=1S/C17H23N/c1-6-7-13-10-15(17(2,3)4)11-14-12-18(5)9-8-16(13)14/h10-11H,8-9,12H2,1-5H3
InChIKeyYSXLSPORCMAQCQ-UHFFFAOYSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
CID 171575384
7-tert-butyl-5-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 171575407
7-tert-butyl-2-methyl-5-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 171575416
7-tert-butyl-2-methyl-5-piperidin-1-yl-3,4-dihydro-1H-isoquinoline
CID 171575357
7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 171575439
4-(7-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)morpholine
CID 171575387
4-[(7-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]morpholine
CID 171575501
13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;hydrazine;nickel
CID 6418971
5-N,5-N,2-trimethyl-3,4-dihydro-1H-isoquinoline-5,7-diamine
CID 167201846
2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile
CID 14528786
7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 18687351
2-methyl-5-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-7-amine
CID 167201837

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline (CID 171575502) is 7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline is CC#Cc1cc(C(C)(C)C)cc2c1CCN(C)C2.
What is the InChIKey of 7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is YSXLSPORCMAQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-6-7-13-10-15(17(2,3)4)11-14-12-18(5)9-8-16(13)14/h10-11H,8-9,12H2,1-5H3.
What are the key properties of 7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline?
7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 241.38 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 171575502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).