[5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium

C30H42N3O+ — CID 123958020

IUPAC[5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium
SMILESCC12CC=C3C=C4CCC([N+](C)(C)C)CC45CCC3(O5)C1CCC2N1CCc2ccncc2C1
InChIInChI=1S/C30H42N3O/c1-28-12-9-24-17-23-5-6-25(33(2,3)4)18-29(23)13-14-30(24,34-29)26(28)7-8-27(28)32-16-11-21-10-15-31-19-22(21)20-32/h9-10,15,17,19,25-27H,5-8,11-14,16,18,20H2,1-4H3/q+1
InChIKeyBUONPJJXAPPQOI-UHFFFAOYSA-N
MW460.69 g/mol
LogP5.04
Rot. Bonds2

About [5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium

[5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium (PubChem CID 123958020) has the molecular formula C30H42N3O+ and a molecular weight of 460.69 g/mol. Its IUPAC name is [5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium.

Molecular Properties

Compound Name[5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium
PubChem CID123958020
Molecular FormulaC30H42N3O+
Molecular Weight460.69 g/mol
Exact Mass460.33
IUPAC Name[5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium
SMILESCC12CC=C3C=C4CCC([N+](C)(C)C)CC45CCC3(O5)C1CCC2N1CCc2ccncc2C1
InChIInChI=1S/C30H42N3O/c1-28-12-9-24-17-23-5-6-25(33(2,3)4)18-29(23)13-14-30(24,34-29)26(28)7-8-27(28)32-16-11-21-10-15-31-19-22(21)20-32/h9-10,15,17,19,25-27H,5-8,11-14,16,18,20H2,1-4H3/q+1
InChIKeyBUONPJJXAPPQOI-UHFFFAOYSA-N
XLogP5.04
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium?
The IUPAC name of [5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium (CID 123958020) is [5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium.
What is the SMILES notation for [5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium?
The canonical SMILES for [5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium is CC12CC=C3C=C4CCC([N+](C)(C)C)CC45CCC3(O5)C1CCC2N1CCc2ccncc2C1.
What is the InChIKey of [5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium?
The InChIKey is BUONPJJXAPPQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N3O/c1-28-12-9-24-17-23-5-6-25(33(2,3)4)18-29(23)13-14-30(24,34-29)26(28)7-8-27(28)32-16-11-21-10-15-31-19-22(21)20-32/h9-10,15,17,19,25-27H,5-8,11-14,16,18,20H2,1-4H3/q+1.
What are the key properties of [5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium?
[5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium has a molecular weight of 460.69 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-trimethylazanium is sourced from PubChem (CID 123958020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).