6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen

C27H40N2O — CID 176700332

IUPAC6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen
SMILESCC(C)(C)c1ccc2c(c1)CCNC2=O.CN1CCc2cc(C(C)(C)C)ccc2C1.[H][H]
InChIInChI=1S/C14H21N.C13H17NO.H2/c1-14(2,3)13-6-5-12-10-15(4)8-7-11(12)9-13;1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;/h5-6,9H,7-8,10H2,1-4H3;4-5,8H,6-7H2,1-3H3,(H,14,15);1H
InChIKeyCFJZDNKVJBFEEC-UHFFFAOYSA-N
MW408.63 g/mol
LogP5.49
Rot. Bonds

About 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen

6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen (PubChem CID 176700332) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen.

Molecular Properties

Compound Name6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen
PubChem CID176700332
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen
SMILESCC(C)(C)c1ccc2c(c1)CCNC2=O.CN1CCc2cc(C(C)(C)C)ccc2C1.[H][H]
InChIInChI=1S/C14H21N.C13H17NO.H2/c1-14(2,3)13-6-5-12-10-15(4)8-7-11(12)9-13;1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;/h5-6,9H,7-8,10H2,1-4H3;4-5,8H,6-7H2,1-3H3,(H,14,15);1H
InChIKeyCFJZDNKVJBFEEC-UHFFFAOYSA-N
XLogP5.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile
CID 59216518
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
6-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 22890891
6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride
CID 154880759
ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 144695730
6-tert-butyl-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
CID 177312067
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793
1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene)
CID 159713466
6-tert-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166237499
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
6-bromo-2-methyl-3,4-dihydro-1H-isoquinoline
CID 53408381
4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524768

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen?
The IUPAC name of 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen (CID 176700332) is 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen.
What is the SMILES notation for 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen?
The canonical SMILES for 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen is CC(C)(C)c1ccc2c(c1)CCNC2=O.CN1CCc2cc(C(C)(C)C)ccc2C1.[H][H].
What is the InChIKey of 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen?
The InChIKey is CFJZDNKVJBFEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C13H17NO.H2/c1-14(2,3)13-6-5-12-10-15(4)8-7-11(12)9-13;1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;/h5-6,9H,7-8,10H2,1-4H3;4-5,8H,6-7H2,1-3H3,(H,14,15);1H.
What are the key properties of 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen?
6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen has a molecular weight of 408.63 g/mol, XLogP of 5.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen is sourced from PubChem (CID 176700332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).