1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea

C21H22N4O3 — CID 18950781

IUPAC1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea
SMILESCC1(C)Oc2ccc(C#N)cc2C(NC(=O)Nc2ccc3c(c2)CNC3)C1O
InChIInChI=1S/C21H22N4O3/c1-21(2)19(26)18(16-7-12(9-22)3-6-17(16)28-21)25-20(27)24-15-5-4-13-10-23-11-14(13)8-15/h3-8,18-19,23,26H,10-11H2,1-2H3,(H2,24,25,27)
InChIKeyNOALNNQTILFZKO-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.56
Rot. Bonds2

About 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea (PubChem CID 18950781) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea.

Molecular Properties

Compound Name1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea
PubChem CID18950781
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea
SMILESCC1(C)Oc2ccc(C#N)cc2C(NC(=O)Nc2ccc3c(c2)CNC3)C1O
InChIInChI=1S/C21H22N4O3/c1-21(2)19(26)18(16-7-12(9-22)3-6-17(16)28-21)25-20(27)24-15-5-4-13-10-23-11-14(13)8-15/h3-8,18-19,23,26H,10-11H2,1-2H3,(H2,24,25,27)
InChIKeyNOALNNQTILFZKO-UHFFFAOYSA-N
XLogP2.56
TPSA106.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)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

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
CID 18950809
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
CID 57297137
1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 18950772
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea
CID 18950807
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea
CID 18950770
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1,5-dimethylpyrazol-3-yl)phenyl]urea
CID 18950811
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea?
The IUPAC name of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea (CID 18950781) is 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea.
What is the SMILES notation for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea?
The canonical SMILES for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea is CC1(C)Oc2ccc(C#N)cc2C(NC(=O)Nc2ccc3c(c2)CNC3)C1O.
What is the InChIKey of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea?
The InChIKey is NOALNNQTILFZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2)19(26)18(16-7-12(9-22)3-6-17(16)28-21)25-20(27)24-15-5-4-13-10-23-11-14(13)8-15/h3-8,18-19,23,26H,10-11H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea?
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea has a molecular weight of 378.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea is sourced from PubChem (CID 18950781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).