1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea

C21H21N3O2 — CID 25264623

IUPAC1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccccc2O1
InChIInChI=1S/C21H21N3O2/c1-21(2)12-18(16-7-3-4-9-19(16)26-21)24-20(25)23-17-8-5-6-14-13-22-11-10-15(14)17/h3-11,13,18H,12H2,1-2H3,(H2,23,24,25)/t18-/m1/s1
InChIKeyQBVBALSWKLCQHS-GOSISDBHSA-N
MW347.42 g/mol
LogP4.66
Rot. Bonds2

About 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea

1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea (PubChem CID 25264623) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
PubChem CID25264623
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccccc2O1
InChIInChI=1S/C21H21N3O2/c1-21(2)12-18(16-7-3-4-9-19(16)26-21)24-20(25)23-17-8-5-6-14-13-22-11-10-15(14)17/h3-11,13,18H,12H2,1-2H3,(H2,23,24,25)/t18-/m1/s1
InChIKeyQBVBALSWKLCQHS-GOSISDBHSA-N
XLogP4.66
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea 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

1-[(4R)-2,2-diethyl-8-fluoro-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25265637
A-1165442
CID 46191567
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
Grc-6211
CID 138393987
N-isoquinolin-6-yl-2-(2-methylphenoxy)acetamide
CID 138115404
1-(1-(4-Bromobenzyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(isoquinolin-5-yl)urea
CID 44444400
1-(4-Ethoxyphenyl)-3-(5-isoquinolinyl)thiourea
CID 2371973
1-Isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea
CID 3625260
1-(1-Benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(isoquinolin-5-yl)urea
CID 9867739
1-Isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea
CID 10425327
1-Isoquinolin-5-yl-3-(4-trifluoromethoxy-benzyl)-urea
CID 10451213
1-(3-Ethyl-4-methoxyphenyl)-3-quinolin-4-ylurea;hydrochloride
CID 18475498

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea (CID 25264623) is 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea is CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccccc2O1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The InChIKey is QBVBALSWKLCQHS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21(2)12-18(16-7-3-4-9-19(16)26-21)24-20(25)23-17-8-5-6-14-13-22-11-10-15(14)17/h3-11,13,18H,12H2,1-2H3,(H2,23,24,25)/t18-/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea has a molecular weight of 347.42 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 25264623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).