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

C26H25N5O3 — CID 3010669

IUPAC2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1C(=O)c2cc(CCOc3cc[n+]([O-])c4ccccc34)cnc2N(CC)c2ncccc21
InChIInChI=1S/C26H25N5O3/c1-3-29-22-10-7-13-27-25(22)30(4-2)24-20(26(29)32)16-18(17-28-24)12-15-34-23-11-14-31(33)21-9-6-5-8-19(21)23/h5-11,13-14,16-17H,3-4,12,15H2,1-2H3
InChIKeyCCMPTVLKLPXSAM-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.02
Rot. Bonds6

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

2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 3010669) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-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 Name2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID3010669
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1C(=O)c2cc(CCOc3cc[n+]([O-])c4ccccc34)cnc2N(CC)c2ncccc21
InChIInChI=1S/C26H25N5O3/c1-3-29-22-10-7-13-27-25(22)30(4-2)24-20(26(29)32)16-18(17-28-24)12-15-34-23-11-14-31(33)21-9-6-5-8-19(21)23/h5-11,13-14,16-17H,3-4,12,15H2,1-2H3
InChIKeyCCMPTVLKLPXSAM-UHFFFAOYSA-N
XLogP4.02
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-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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Launch Full Analysis

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
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)-1-oxido-2-(trifluoromethyl)pyridin-1-ium
CID 470703
Bilr-516
CID 69401646
Dipyridodiazepinone deriv. 40
CID 463560
Dipyridodiazepinone deriv. 56
CID 463576
Dipyridodiazepinone deriv. 57
CID 463577
Nevirapin 4-substituted deriv. 4c
CID 464523

Frequently Asked Questions

What is the IUPAC name of 2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-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 2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 3010669) is 2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-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 2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-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 2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1C(=O)c2cc(CCOc3cc[n+]([O-])c4ccccc34)cnc2N(CC)c2ncccc21.
What is the InChIKey of 2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-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 CCMPTVLKLPXSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-3-29-22-10-7-13-27-25(22)30(4-2)24-20(26(29)32)16-18(17-28-24)12-15-34-23-11-14-31(33)21-9-6-5-8-19(21)23/h5-11,13-14,16-17H,3-4,12,15H2,1-2H3.
What are the key properties of 2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-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 455.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-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 3010669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).