1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea

C29H27N5O2 — CID 122498942

IUPAC1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea
SMILESN#Cc1ccc(NC(=O)NC23CC=C4C(C2)C([C@@H](O)CC2c5ccccc5-c5cncn52)C4C3)cc1
InChIInChI=1S/C29H27N5O2/c30-14-17-5-7-18(8-6-17)32-28(36)33-29-10-9-19-22(12-29)27(23(19)13-29)26(35)11-24-20-3-1-2-4-21(20)25-15-31-16-34(24)25/h1-9,15-16,22-24,26-27,35H,10-13H2,(H2,32,33,36)/t22?,23?,24?,26-,27?,29?/m0/s1
InChIKeyXPYZQZRLGSYKSG-YGPCEGLXSA-N
MW477.57 g/mol
LogP4.62
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea

1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea (PubChem CID 122498942) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea
PubChem CID122498942
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea
SMILESN#Cc1ccc(NC(=O)NC23CC=C4C(C2)C([C@@H](O)CC2c5ccccc5-c5cncn52)C4C3)cc1
InChIInChI=1S/C29H27N5O2/c30-14-17-5-7-18(8-6-17)32-28(36)33-29-10-9-19-22(12-29)27(23(19)13-29)26(35)11-24-20-3-1-2-4-21(20)25-15-31-16-34(24)25/h1-9,15-16,22-24,26-27,35H,10-13H2,(H2,32,33,36)/t22?,23?,24?,26-,27?,29?/m0/s1
InChIKeyXPYZQZRLGSYKSG-YGPCEGLXSA-N
XLogP4.62
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea (CID 122498942) is 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea is N#Cc1ccc(NC(=O)NC23CC=C4C(C2)C([C@@H](O)CC2c5ccccc5-c5cncn52)C4C3)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea?
The InChIKey is XPYZQZRLGSYKSG-YGPCEGLXSA-N. The full InChI is InChI=1S/C29H27N5O2/c30-14-17-5-7-18(8-6-17)32-28(36)33-29-10-9-19-22(12-29)27(23(19)13-29)26(35)11-24-20-3-1-2-4-21(20)25-15-31-16-34(24)25/h1-9,15-16,22-24,26-27,35H,10-13H2,(H2,32,33,36)/t22?,23?,24?,26-,27?,29?/m0/s1.
What are the key properties of 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea?
1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea has a molecular weight of 477.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea is sourced from PubChem (CID 122498942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).