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

C25H21N9O3 — CID 11684672

IUPAC1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H21N9O3/c35-25(27-18-8-4-10-26-14-18)30-24-29-21-19(23-28-22(32-34(23)24)20-9-5-12-37-20)15-33(31-21)11-13-36-16-17-6-2-1-3-7-17/h1-10,12,14-15H,11,13,16H2,(H2,27,29,30,31,35)
InChIKeyFDIOKJLMNKSHOJ-UHFFFAOYSA-N
MW495.50 g/mol
LogP3.99
Rot. Bonds8

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

1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea (PubChem CID 11684672) has the molecular formula C25H21N9O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea
PubChem CID11684672
Molecular FormulaC25H21N9O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H21N9O3/c35-25(27-18-8-4-10-26-14-18)30-24-29-21-19(23-28-22(32-34(23)24)20-9-5-12-37-20)15-33(31-21)11-13-36-16-17-6-2-1-3-7-17/h1-10,12,14-15H,11,13,16H2,(H2,27,29,30,31,35)
InChIKeyFDIOKJLMNKSHOJ-UHFFFAOYSA-N
XLogP3.99
TPSA137.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea (CID 11684672) is 1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of 1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea?
The InChIKey is FDIOKJLMNKSHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O3/c35-25(27-18-8-4-10-26-14-18)30-24-29-21-19(23-28-22(32-34(23)24)20-9-5-12-37-20)15-33(31-21)11-13-36-16-17-6-2-1-3-7-17/h1-10,12,14-15H,11,13,16H2,(H2,27,29,30,31,35).
What are the key properties of 1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea?
1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea has a molecular weight of 495.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-(2-phenylmethoxyethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 11684672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).