1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea

C30H34N4O2 — CID 134204244

IUPAC1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC12CC3CC(C1)C(CC(O)CC1c4ccccc4-c4cncn41)C(C3)C2
InChIInChI=1S/C30H34N4O2/c35-23(13-27-24-8-4-5-9-25(24)28-17-31-18-34(27)28)12-26-20-10-19-11-21(26)16-30(14-19,15-20)33-29(36)32-22-6-2-1-3-7-22/h1-9,17-21,23,26-27,35H,10-16H2,(H2,32,33,36)
InChIKeyCGLBNUPAJPELDN-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.61
Rot. Bonds6

About 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea

1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea (PubChem CID 134204244) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea
PubChem CID134204244
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC12CC3CC(C1)C(CC(O)CC1c4ccccc4-c4cncn41)C(C3)C2
InChIInChI=1S/C30H34N4O2/c35-23(13-27-24-8-4-5-9-25(24)28-17-31-18-34(27)28)12-26-20-10-19-11-21(26)16-30(14-19,15-20)33-29(36)32-22-6-2-1-3-7-22/h1-9,17-21,23,26-27,35H,10-16H2,(H2,32,33,36)
InChIKeyCGLBNUPAJPELDN-UHFFFAOYSA-N
XLogP5.61
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea (CID 134204244) is 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea is O=C(Nc1ccccc1)NC12CC3CC(C1)C(CC(O)CC1c4ccccc4-c4cncn41)C(C3)C2.
What is the InChIKey of 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea?
The InChIKey is CGLBNUPAJPELDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c35-23(13-27-24-8-4-5-9-25(24)28-17-31-18-34(27)28)12-26-20-10-19-11-21(26)16-30(14-19,15-20)33-29(36)32-22-6-2-1-3-7-22/h1-9,17-21,23,26-27,35H,10-16H2,(H2,32,33,36).
What are the key properties of 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea?
1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea has a molecular weight of 482.63 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea is sourced from PubChem (CID 134204244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).