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

C21H15N9O2 — CID 11546358

IUPAC1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea
SMILESCn1cc2c(nc(NC(=O)Nc3ccc4ccccc4n3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H15N9O2/c1-29-11-13-17(27-29)25-20(30-19(13)24-18(28-30)15-7-4-10-32-15)26-21(31)23-16-9-8-12-5-2-3-6-14(12)22-16/h2-11H,1H3,(H2,22,23,25,26,27,31)
InChIKeyGOHBLZKJZRMREF-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.46
Rot. Bonds3

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

1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea (PubChem CID 11546358) has the molecular formula C21H15N9O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea
PubChem CID11546358
Molecular FormulaC21H15N9O2
Molecular Weight425.41 g/mol
Exact Mass425.13
IUPAC Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea
SMILESCn1cc2c(nc(NC(=O)Nc3ccc4ccccc4n3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H15N9O2/c1-29-11-13-17(27-29)25-20(30-19(13)24-18(28-30)15-7-4-10-32-15)26-21(31)23-16-9-8-12-5-2-3-6-14(12)22-16/h2-11H,1H3,(H2,22,23,25,26,27,31)
InChIKeyGOHBLZKJZRMREF-UHFFFAOYSA-N
XLogP3.46
TPSA128.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea?
The IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea (CID 11546358) is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea?
The canonical SMILES for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea is Cn1cc2c(nc(NC(=O)Nc3ccc4ccccc4n3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea?
The InChIKey is GOHBLZKJZRMREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N9O2/c1-29-11-13-17(27-29)25-20(30-19(13)24-18(28-30)15-7-4-10-32-15)26-21(31)23-16-9-8-12-5-2-3-6-14(12)22-16/h2-11H,1H3,(H2,22,23,25,26,27,31).
What are the key properties of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea?
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea has a molecular weight of 425.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-quinolin-2-ylurea is sourced from PubChem (CID 11546358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).