17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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

C26H25N5O4 — CID 2023132

IUPAC17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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
SMILESCCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H25N5O4/c1-3-33-12-6-11-30-16(2)27-24-22(26(30)32)23-25(29-19-8-5-4-7-18(19)28-23)31(24)17-9-10-20-21(15-17)35-14-13-34-20/h4-5,7-10,15H,3,6,11-14H2,1-2H3
InChIKeyBAZHBJTXXYCZSQ-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.79
Rot. Bonds6

About 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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 2023132) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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 CID2023132
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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
SMILESCCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H25N5O4/c1-3-33-12-6-11-30-16(2)27-24-22(26(30)32)23-25(29-19-8-5-4-7-18(19)28-23)31(24)17-9-10-20-21(15-17)35-14-13-34-20/h4-5,7-10,15H,3,6,11-14H2,1-2H3
InChIKeyBAZHBJTXXYCZSQ-UHFFFAOYSA-N
XLogP3.79
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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 2023132) is 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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 CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2.
What is the InChIKey of 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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 BAZHBJTXXYCZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-3-33-12-6-11-30-16(2)27-24-22(26(30)32)23-25(29-19-8-5-4-7-18(19)28-23)31(24)17-9-10-20-21(15-17)35-14-13-34-20/h4-5,7-10,15H,3,6,11-14H2,1-2H3.
What are the key properties of 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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 471.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(3-ethoxypropyl)-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 2023132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).