1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea

C24H27N3O2 — CID 154849412

IUPAC1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
SMILESCC1(C)CCc2ccccc2C(NC(=O)NCc2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C24H27N3O2/c1-24(2)12-11-16-7-3-4-9-19(16)21(13-24)27-23(29)26-15-17-14-25-22(28)20-10-6-5-8-18(17)20/h3-10,14,21H,11-13,15H2,1-2H3,(H,25,28)(H2,26,27,29)
InChIKeyGIJGZJMEKQZPKD-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.43
Rot. Bonds3

About 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea

1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea (PubChem CID 154849412) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
PubChem CID154849412
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
SMILESCC1(C)CCc2ccccc2C(NC(=O)NCc2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C24H27N3O2/c1-24(2)12-11-16-7-3-4-9-19(16)21(13-24)27-23(29)26-15-17-14-25-22(28)20-10-6-5-8-18(17)20/h3-10,14,21H,11-13,15H2,1-2H3,(H,25,28)(H2,26,27,29)
InChIKeyGIJGZJMEKQZPKD-UHFFFAOYSA-N
XLogP4.43
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea 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

4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide
CID 166255764
1-(2,3-dihydro-1H-inden-1-yl)-3-(naphthalen-1-ylmethyl)urea
CID 57264395
N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide
CID 124734938
4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid
CID 154781207
5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 124884996
3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013267
N-[(1R)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-2-methylpropanamide
CID 137458482
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 99790409
N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-2-azaspiro[4.5]decane-4-carboxamide
CID 138011170
1-(2,3-dihydro-1H-inden-1-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]urea
CID 51117969
(2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 129432640
1-[(4-methylsulfanylphenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 60580789

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea?
The IUPAC name of 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea (CID 154849412) is 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea.
What is the SMILES notation for 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea?
The canonical SMILES for 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea is CC1(C)CCc2ccccc2C(NC(=O)NCc2c[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea?
The InChIKey is GIJGZJMEKQZPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-24(2)12-11-16-7-3-4-9-19(16)21(13-24)27-23(29)26-15-17-14-25-22(28)20-10-6-5-8-18(17)20/h3-10,14,21H,11-13,15H2,1-2H3,(H,25,28)(H2,26,27,29).
What are the key properties of 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea?
1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea has a molecular weight of 389.50 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea is sourced from PubChem (CID 154849412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).