3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide

C21H17ClN6O2 — CID 56685006

IUPAC3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide
SMILESO=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)NCc1ccco1
InChIInChI=1S/C21H17ClN6O2/c22-15-5-3-14(4-6-15)17-12-18-21-25-24-19(27(21)9-10-28(18)26-17)7-8-20(29)23-13-16-2-1-11-30-16/h1-6,9-12H,7-8,13H2,(H,23,29)
InChIKeyUAOXVDOSGCWNNK-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.54
Rot. Bonds6

About 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide

3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 56685006) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID56685006
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide
SMILESO=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)NCc1ccco1
InChIInChI=1S/C21H17ClN6O2/c22-15-5-3-14(4-6-15)17-12-18-21-25-24-19(27(21)9-10-28(18)26-17)7-8-20(29)23-13-16-2-1-11-30-16/h1-6,9-12H,7-8,13H2,(H,23,29)
InChIKeyUAOXVDOSGCWNNK-UHFFFAOYSA-N
XLogP3.54
TPSA89.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide (CID 56685006) is 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide is O=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)NCc1ccco1.
What is the InChIKey of 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is UAOXVDOSGCWNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c22-15-5-3-14(4-6-15)17-12-18-21-25-24-19(27(21)9-10-28(18)26-17)7-8-20(29)23-13-16-2-1-11-30-16/h1-6,9-12H,7-8,13H2,(H,23,29).
What are the key properties of 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide?
3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 420.86 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 56685006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).