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

C26H21N5O3 — CID 659878

IUPAC17-(furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-14-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
SMILESCOc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIInChI=1S/C26H21N5O3/c1-16-27-24-22(26(32)30(16)14-17-9-11-18(33-2)12-10-17)23-25(31(24)15-19-6-5-13-34-19)29-21-8-4-3-7-20(21)28-23/h3-13H,14-15H2,1-2H3
InChIKeyTWJQDPHAROWGOP-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.30
Rot. Bonds5

About 17-(furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-14-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)-13-[(4-methoxyphenyl)methyl]-14-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 659878) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 17-(furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-14-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)-13-[(4-methoxyphenyl)methyl]-14-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 CID659878
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name17-(furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-14-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
SMILESCOc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIInChI=1S/C26H21N5O3/c1-16-27-24-22(26(32)30(16)14-17-9-11-18(33-2)12-10-17)23-25(31(24)15-19-6-5-13-34-19)29-21-8-4-3-7-20(21)28-23/h3-13H,14-15H2,1-2H3
InChIKeyTWJQDPHAROWGOP-UHFFFAOYSA-N
XLogP4.30
TPSA87.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 17-(furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-14-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)-13-[(4-methoxyphenyl)methyl]-14-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)-13-[(4-methoxyphenyl)methyl]-14-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 659878) is 17-(furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-14-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)-13-[(4-methoxyphenyl)methyl]-14-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)-13-[(4-methoxyphenyl)methyl]-14-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 COc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1.
What is the InChIKey of 17-(furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-14-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 TWJQDPHAROWGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-16-27-24-22(26(32)30(16)14-17-9-11-18(33-2)12-10-17)23-25(31(24)15-19-6-5-13-34-19)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)-13-[(4-methoxyphenyl)methyl]-14-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)-13-[(4-methoxyphenyl)methyl]-14-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 451.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-14-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 659878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).