15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

C29H21N3O4 — CID 44634515

About 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (PubChem CID 44634515) has the molecular formula C29H21N3O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

Molecular Properties

• Compound Name: 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
• PubChem CID: 44634515
• Molecular Formula: C29H21N3O4
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.15
• IUPAC Name: 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
• SMILES: [H]/N=c1/c2c(ncn1-c1ccc3c(c1)OCO3)Oc1ccc3ccccc3c1C2c1cccc(OC)c1
• InChI: InChI=1S/C29H21N3O4/c1-33-20-7-4-6-18(13-20)25-26-21-8-3-2-5-17(21)9-11-23(26)36-29-27(25)28(30)32(15-31-29)19-10-12-22-24(14-19)35-16-34-22/h2-15,25,30H,16H2,1H3/b30-28-
• InChIKey: JCTNHVWDRDXRGU-HYOGKJQXSA-N
• XLogP: 5.53
• TPSA: 78.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?

The IUPAC name of 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (CID 44634515) is 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

What is the SMILES notation for 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?

The canonical SMILES for 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is [H]/N=c1/c2c(ncn1-c1ccc3c(c1)OCO3)Oc1ccc3ccccc3c1C2c1cccc(OC)c1.

What is the InChIKey of 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?

The InChIKey is JCTNHVWDRDXRGU-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H21N3O4/c1-33-20-7-4-6-18(13-20)25-26-21-8-3-2-5-17(21)9-11-23(26)36-29-27(25)28(30)32(15-31-29)19-10-12-22-24(14-19)35-16-34-22/h2-15,25,30H,16H2,1H3/b30-28-.

What are the key properties of 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?

15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine has a molecular weight of 475.50 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(1,3-benzodioxol-5-yl)-18-(3-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is sourced from PubChem (CID 44634515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).