1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline

C32H33N — CID 142077148

IUPAC1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline
SMILESC=C(/C=C/c1ccccc1)c1cc(-c2cncc3ccccc23)ccc1C.CC1CCC1C
InChIInChI=1S/C26H21N.C6H12/c1-19(12-14-21-8-4-3-5-9-21)25-16-22(15-13-20(25)2)26-18-27-17-23-10-6-7-11-24(23)26;1-5-3-4-6(5)2/h3-18H,1H2,2H3;5-6H,3-4H2,1-2H3/b14-12+;
InChIKeyLCNYQZWMCSNBSS-UNGNXWFZSA-N
MW431.62 g/mol
LogP8.99
Rot. Bonds4

About 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline

1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline (PubChem CID 142077148) has the molecular formula C32H33N and a molecular weight of 431.62 g/mol. Its IUPAC name is 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline
PubChem CID142077148
Molecular FormulaC32H33N
Molecular Weight431.62 g/mol
Exact Mass431.26
IUPAC Name1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline
SMILESC=C(/C=C/c1ccccc1)c1cc(-c2cncc3ccccc23)ccc1C.CC1CCC1C
InChIInChI=1S/C26H21N.C6H12/c1-19(12-14-21-8-4-3-5-9-21)25-16-22(15-13-20(25)2)26-18-27-17-23-10-6-7-11-24(23)26;1-5-3-4-6(5)2/h3-18H,1H2,2H3;5-6H,3-4H2,1-2H3/b14-12+;
InChIKeyLCNYQZWMCSNBSS-UNGNXWFZSA-N
XLogP8.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline with MolForge

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Related Compounds

N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine
CID 142077057
ethyl (E)-3-(5-isoquinolin-4-yl-2-methoxyphenyl)prop-2-enoate
CID 132820087
3-isoquinolin-4-ylaniline
CID 22724137
7-isoquinolin-4-yl-1H-quinolin-2-one
CID 167814827
1-(3-isoquinolin-4-ylphenyl)propan-1-one
CID 63938380
1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene
CID 123732172
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582410
4-(2-cyclopropylethylamino)-7-isoquinolin-4-ylcinnoline-3-carboxamide
CID 71061281
4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene
CID 145023526
(3-isoquinolin-4-yl-4-methylphenyl)methanamine
CID 105408814
4-(1-benzothiophen-5-yl)isoquinoline
CID 86224261
isoquinolin-4-yl-(3-methyloxolan-2-yl)methanone
CID 114971893

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline?
The IUPAC name of 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline (CID 142077148) is 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline is C=C(/C=C/c1ccccc1)c1cc(-c2cncc3ccccc23)ccc1C.CC1CCC1C.
What is the InChIKey of 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline?
The InChIKey is LCNYQZWMCSNBSS-UNGNXWFZSA-N. The full InChI is InChI=1S/C26H21N.C6H12/c1-19(12-14-21-8-4-3-5-9-21)25-16-22(15-13-20(25)2)26-18-27-17-23-10-6-7-11-24(23)26;1-5-3-4-6(5)2/h3-18H,1H2,2H3;5-6H,3-4H2,1-2H3/b14-12+;.
What are the key properties of 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline?
1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline has a molecular weight of 431.62 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 142077148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).