17-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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

C26H21N5O2 — CID 661849

IUPAC17-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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
SMILESCc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIInChI=1S/C26H21N5O2/c1-16-9-11-18(12-10-16)14-30-17(2)27-24-22(26(30)32)23-25(31(24)15-19-6-5-13-33-19)29-21-8-4-3-7-20(21)28-23/h3-13H,14-15H2,1-2H3
InChIKeyJPYRRWGOEQWKRE-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.60
Rot. Bonds4

About 17-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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 661849) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 17-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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 CID661849
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name17-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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
SMILESCc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIInChI=1S/C26H21N5O2/c1-16-9-11-18(12-10-16)14-30-17(2)27-24-22(26(30)32)23-25(31(24)15-19-6-5-13-33-19)29-21-8-4-3-7-20(21)28-23/h3-13H,14-15H2,1-2H3
InChIKeyJPYRRWGOEQWKRE-UHFFFAOYSA-N
XLogP4.60
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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 661849) is 17-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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 Cc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1.
What is the InChIKey of 17-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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 JPYRRWGOEQWKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-16-9-11-18(12-10-16)14-30-17(2)27-24-22(26(30)32)23-25(31(24)15-19-6-5-13-33-19)29-21-8-4-3-7-20(21)28-23/h3-13H,14-15H2,1-2H3.
What are the key properties of 17-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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 435.49 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(furan-2-ylmethyl)-14-methyl-13-[(4-methylphenyl)methyl]-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 661849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).