2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

C26H23N5O3 — CID 3010658

IUPAC2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILESCc1ccnc2c1NC(=O)c1cc(CCOc3cc[n+]([O-])c4ccccc34)cnc1N2C1CC1
InChIInChI=1S/C26H23N5O3/c1-16-8-11-27-25-23(16)29-26(32)20-14-17(15-28-24(20)31(25)18-6-7-18)10-13-34-22-9-12-30(33)21-5-3-2-4-19(21)22/h2-5,8-9,11-12,14-15,18H,6-7,10,13H2,1H3,(H,29,32)
InChIKeyBIDAABUPYWMQEU-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.06
Rot. Bonds5

About 2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one (PubChem CID 3010658) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
PubChem CID3010658
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILESCc1ccnc2c1NC(=O)c1cc(CCOc3cc[n+]([O-])c4ccccc34)cnc1N2C1CC1
InChIInChI=1S/C26H23N5O3/c1-16-8-11-27-25-23(16)29-26(32)20-14-17(15-28-24(20)31(25)18-6-7-18)10-13-34-22-9-12-30(33)21-5-3-2-4-19(21)22/h2-5,8-9,11-12,14-15,18H,6-7,10,13H2,1H3,(H,29,32)
InChIKeyBIDAABUPYWMQEU-UHFFFAOYSA-N
XLogP4.06
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
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-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one with MolForge

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Related Compounds

Bilr 355
CID 3010663
Bilr-402
CID 3010666
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
Bilr-516
CID 69401646
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
Nevirapin 4-substituted deriv. 4u
CID 464541
Nevirapin 4-substituted deriv. 4x
CID 464543
Nevirapin 2,4-Disubstituted deriv. 11b
CID 464557
Nevirapin 2,4-Disubstituted deriv. 13d
CID 464571

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The IUPAC name of 2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one (CID 3010658) is 2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one.
What is the SMILES notation for 2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The canonical SMILES for 2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one is Cc1ccnc2c1NC(=O)c1cc(CCOc3cc[n+]([O-])c4ccccc34)cnc1N2C1CC1.
What is the InChIKey of 2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The InChIKey is BIDAABUPYWMQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-16-8-11-27-25-23(16)29-26(32)20-14-17(15-28-24(20)31(25)18-6-7-18)10-13-34-22-9-12-30(33)21-5-3-2-4-19(21)22/h2-5,8-9,11-12,14-15,18H,6-7,10,13H2,1H3,(H,29,32).
What are the key properties of 2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one has a molecular weight of 453.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one is sourced from PubChem (CID 3010658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).