1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea

C23H30N8O2 — CID 11374351

IUPAC1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C23H30N8O2/c1-2-3-7-12-24-23(32)27-22-26-19-17(15-30(28-19)14-16-9-5-4-6-10-16)21-25-20(29-31(21)22)18-11-8-13-33-18/h8,11,13,15-16H,2-7,9-10,12,14H2,1H3,(H2,24,26,27,28,32)
InChIKeyWHASFBUGNOXFBW-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.63
Rot. Bonds8

About 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea

1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea (PubChem CID 11374351) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea.

Molecular Properties

Compound Name1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea
PubChem CID11374351
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C23H30N8O2/c1-2-3-7-12-24-23(32)27-22-26-19-17(15-30(28-19)14-16-9-5-4-6-10-16)21-25-20(29-31(21)22)18-11-8-13-33-18/h8,11,13,15-16H,2-7,9-10,12,14H2,1H3,(H2,24,26,27,28,32)
InChIKeyWHASFBUGNOXFBW-UHFFFAOYSA-N
XLogP4.63
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea?
The IUPAC name of 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea (CID 11374351) is 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea.
What is the SMILES notation for 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea?
The canonical SMILES for 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea is CCCCCNC(=O)Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea?
The InChIKey is WHASFBUGNOXFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2/c1-2-3-7-12-24-23(32)27-22-26-19-17(15-30(28-19)14-16-9-5-4-6-10-16)21-25-20(29-31(21)22)18-11-8-13-33-18/h8,11,13,15-16H,2-7,9-10,12,14H2,1H3,(H2,24,26,27,28,32).
What are the key properties of 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea?
1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea has a molecular weight of 450.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea is sourced from PubChem (CID 11374351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).