1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea

C29H37FN4O2 — CID 122499230

IUPAC1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea
SMILESO=C(NCC1CCCC1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C29H37FN4O2/c30-22-7-3-6-21-24-15-31-16-34(24)23(26(21)22)10-25(35)29-11-18-8-19(12-29)27(20(9-18)13-29)33-28(36)32-14-17-4-1-2-5-17/h3,6-7,15-20,23,25,27,35H,1-2,4-5,8-14H2,(H2,32,33,36)
InChIKeyUHBDUYJWRCZQLU-UHFFFAOYSA-N
MW492.64 g/mol
LogP5.03
Rot. Bonds6

About 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea

1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea (PubChem CID 122499230) has the molecular formula C29H37FN4O2 and a molecular weight of 492.64 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea
PubChem CID122499230
Molecular FormulaC29H37FN4O2
Molecular Weight492.64 g/mol
Exact Mass492.29
IUPAC Name1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea
SMILESO=C(NCC1CCCC1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C29H37FN4O2/c30-22-7-3-6-21-24-15-31-16-34(24)23(26(21)22)10-25(35)29-11-18-8-19(12-29)27(20(9-18)13-29)33-28(36)32-14-17-4-1-2-5-17/h3,6-7,15-20,23,25,27,35H,1-2,4-5,8-14H2,(H2,32,33,36)
InChIKeyUHBDUYJWRCZQLU-UHFFFAOYSA-N
XLogP5.03
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea with MolForge

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Related Compounds

trans-4-((1R)-2-((5S)-6-Fluoro-5H-imidazo(5,1-a)isoindol-5-yl)-1-hydroxyethyl)cyclohexanol
CID 70914230
Imidazoleisoindoles derivative 1
CID 122628163
US10233190, Example 1449
CID 66558639
Ido-IN-5
CID 70874201
US10233190, Example 1406
CID 70874317
1-cyclohexyl-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874453
US10233190, Example 1376
CID 70874703
5H-Imidazo[5,1-a]isoindole-5-ethanol, 6-fluoro-alpha-(trans-4-hydroxycyclohexyl)-
CID 70874916
US10233190, Example 1492
CID 70914208
Ido-IN-8
CID 70914212
Ido-IN-6
CID 70914234
4-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-methylcyclohexan-1-ol
CID 144460115

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea?
The IUPAC name of 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea (CID 122499230) is 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea.
What is the SMILES notation for 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea?
The canonical SMILES for 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea is O=C(NCC1CCCC1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea?
The InChIKey is UHBDUYJWRCZQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O2/c30-22-7-3-6-21-24-15-31-16-34(24)23(26(21)22)10-25(35)29-11-18-8-19(12-29)27(20(9-18)13-29)33-28(36)32-14-17-4-1-2-5-17/h3,6-7,15-20,23,25,27,35H,1-2,4-5,8-14H2,(H2,32,33,36).
What are the key properties of 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea?
1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea has a molecular weight of 492.64 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea is sourced from PubChem (CID 122499230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).