2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C25H24N5O3+ — CID 137348004

IUPAC2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3cc[n+](O)c4ccccc34)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C25H24N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16,32H,3,11,14H2,1-2H3/q+1
InChIKeyBPKNIYRRCFNZTI-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.52
Rot. Bonds5

About 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 137348004) has the molecular formula C25H24N5O3+ and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID137348004
Molecular FormulaC25H24N5O3+
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CCOc3cc[n+](O)c4ccccc34)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C25H24N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16,32H,3,11,14H2,1-2H3/q+1
InChIKeyBPKNIYRRCFNZTI-UHFFFAOYSA-N
XLogP3.52
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Related Compounds

Bilr 355
CID 3010663
Bilr-402
CID 3010666
2-Ethyl-5-fluoro-9-methyl-13-[(pyridin-4-yloxy)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470695
4-({2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}methoxy)-1-oxidopyridin-1-ium
CID 470699
4-({2-Ethyl-5-fluoro-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}methoxy)-1-oxidopyridin-1-ium
CID 470700
4-({5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}methoxy)-2-methyl-1-oxidopyridin-1-ium
CID 470702
Dipyridodiazepinone deriv. 40
CID 463560
Dipyridodiazepinone deriv. 56
CID 463576
Dipyridodiazepinone deriv. 57
CID 463577
Nevirapin 4-substituted deriv. 4c
CID 464523
Nevirapin 4-substituted deriv. 4p
CID 464536
Nevirapin 4-substituted deriv. 4r
CID 464538

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 137348004) is 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(CCOc3cc[n+](O)c4ccccc34)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is BPKNIYRRCFNZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16,32H,3,11,14H2,1-2H3/q+1.
What are the key properties of 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 442.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-13-[2-(1-hydroxyquinolin-1-ium-4-yl)oxyethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 137348004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).