1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea

C23H18ClN5O — CID 122504308

IUPAC1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
SMILESO=C(NCC1c2ccccc2-c2cncn21)Nc1ccc(-c2ccncc2)c(Cl)c1
InChIInChI=1S/C23H18ClN5O/c24-20-11-16(5-6-17(20)15-7-9-25-10-8-15)28-23(30)27-13-22-19-4-2-1-3-18(19)21-12-26-14-29(21)22/h1-12,14,22H,13H2,(H2,27,28,30)
InChIKeyQGYFFAHWHZJHTJ-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.99
Rot. Bonds4

About 1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea

1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea (PubChem CID 122504308) has the molecular formula C23H18ClN5O and a molecular weight of 415.88 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
PubChem CID122504308
Molecular FormulaC23H18ClN5O
Molecular Weight415.88 g/mol
Exact Mass415.12
IUPAC Name1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
SMILESO=C(NCC1c2ccccc2-c2cncn21)Nc1ccc(-c2ccncc2)c(Cl)c1
InChIInChI=1S/C23H18ClN5O/c24-20-11-16(5-6-17(20)15-7-9-25-10-8-15)28-23(30)27-13-22-19-4-2-1-3-18(19)21-12-26-14-29(21)22/h1-12,14,22H,13H2,(H2,27,28,30)
InChIKeyQGYFFAHWHZJHTJ-UHFFFAOYSA-N
XLogP4.99
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)-3-(3-phenylphenyl)urea
CID 122504291
1-(4-cyanophenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
CID 122504382
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
CID 122504461
1-N-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)-1-N'-(4-methylphenyl)ethene-1,1-diamine
CID 145140028
3-(4-fluorophenyl)-N-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)benzamide
CID 145351905
1,1-dicyclohexyl-3-[[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea
CID 145351818
1-cyclohexyl-1-cyclopropyl-3-[[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]methyl]urea
CID 145351930
1-(4-cyano-2-cyclohexyloxyphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
CID 122504264
4-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)-N-phenylcyclohexane-1-carboxamide
CID 172804515
4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile
CID 122504424
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone
CID 122628175
(1S)-1-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethane-1,2-diol
CID 129283133

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
The IUPAC name of 1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea (CID 122504308) is 1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea.
What is the SMILES notation for 1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
The canonical SMILES for 1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea is O=C(NCC1c2ccccc2-c2cncn21)Nc1ccc(-c2ccncc2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
The InChIKey is QGYFFAHWHZJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O/c24-20-11-16(5-6-17(20)15-7-9-25-10-8-15)28-23(30)27-13-22-19-4-2-1-3-18(19)21-12-26-14-29(21)22/h1-12,14,22H,13H2,(H2,27,28,30).
What are the key properties of 1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea has a molecular weight of 415.88 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridin-4-ylphenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea is sourced from PubChem (CID 122504308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).