13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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

C29H23N5O4 — CID 3253421

About 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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

13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 3253421) has the molecular formula C29H23N5O4 and a molecular weight of 505.53 g/mol. Its IUPAC name is 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 Name: 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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: 3253421
• Molecular Formula: C29H23N5O4
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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
• SMILES: CCc1nc2c(c(=O)n1Cc1ccc3c(c1)OCO3)c1nc3ccccc3nc1n2-c1cccc(OC)c1
• InChI: InChI=1S/C29H23N5O4/c1-3-24-32-27-25(29(35)33(24)15-17-11-12-22-23(13-17)38-16-37-22)26-28(31-21-10-5-4-9-20(21)30-26)34(27)18-7-6-8-19(14-18)36-2/h4-14H,3,15-16H2,1-2H3
• InChIKey: RGBFCIZSFYWEOY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 93.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 3253421) is 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 CCc1nc2c(c(=O)n1Cc1ccc3c(c1)OCO3)c1nc3ccccc3nc1n2-c1cccc(OC)c1.

What is the InChIKey of 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 RGBFCIZSFYWEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4/c1-3-24-32-27-25(29(35)33(24)15-17-11-12-22-23(13-17)38-16-37-22)26-28(31-21-10-5-4-9-20(21)30-26)34(27)18-7-6-8-19(14-18)36-2/h4-14H,3,15-16H2,1-2H3.

What are the key properties of 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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?

13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 505.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 3253421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).