17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C25H19N5O2 — CID 660761

IUPAC17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)c1
InChIInChI=1S/C25H19N5O2/c1-15-10-16(2)12-17(11-15)30-23-21(22-24(30)28-20-8-4-3-7-19(20)27-22)25(31)29(14-26-23)13-18-6-5-9-32-18/h3-12,14H,13H2,1-2H3
InChIKeyWVPRSTHRDNIUBW-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.54
Rot. Bonds3

About 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 660761) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID660761
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)c1
InChIInChI=1S/C25H19N5O2/c1-15-10-16(2)12-17(11-15)30-23-21(22-24(30)28-20-8-4-3-7-19(20)27-22)25(31)29(14-26-23)13-18-6-5-9-32-18/h3-12,14H,13H2,1-2H3
InChIKeyWVPRSTHRDNIUBW-UHFFFAOYSA-N
XLogP4.54
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 660761) is 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)c1.
What is the InChIKey of 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is WVPRSTHRDNIUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c1-15-10-16(2)12-17(11-15)30-23-21(22-24(30)28-20-8-4-3-7-19(20)27-22)25(31)29(14-26-23)13-18-6-5-9-32-18/h3-12,14H,13H2,1-2H3.
What are the key properties of 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 421.46 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3,5-dimethylphenyl)-13-(furan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 660761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).