5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C23H25ClN2O — CID 59285323

IUPAC5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1ccc(CCn2c3c(c4cc(Cl)ccc42)C2CCC(C3)N2C)cc1
InChIInChI=1S/C23H25ClN2O/c1-25-17-6-10-21(25)23-19-13-16(24)5-9-20(19)26(22(23)14-17)12-11-15-3-7-18(27-2)8-4-15/h3-5,7-9,13,17,21H,6,10-12,14H2,1-2H3
InChIKeyIGAKEGFLFWJAIC-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.24
Rot. Bonds4

About 5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 59285323) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is 5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID59285323
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC Name5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1ccc(CCn2c3c(c4cc(Cl)ccc42)C2CCC(C3)N2C)cc1
InChIInChI=1S/C23H25ClN2O/c1-25-17-6-10-21(25)23-19-13-16(24)5-9-20(19)26(22(23)14-17)12-11-15-3-7-18(27-2)8-4-15/h3-5,7-9,13,17,21H,6,10-12,14H2,1-2H3
InChIKeyIGAKEGFLFWJAIC-UHFFFAOYSA-N
XLogP5.24
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 142759287
9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 67545513
5-chloro-15-methyl-9-propyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 143870028
5-methoxy-15-methyl-9-(2-pyridin-3-ylethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 142758930
3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile
CID 59285359
(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 67543713
5-methoxy-15-methyl-9-(2-phenoxyethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 142759562
(1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 67545479
5-fluoro-15-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 142759228
2-(4-chlorophenyl)-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol
CID 59285351
16-methyl-9-(3-phenylpropyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 142759487
5-chloro-9-[2-(4-chlorophenyl)prop-1-enyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 91574189

Frequently Asked Questions

What is the IUPAC name of 5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 59285323) is 5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is COc1ccc(CCn2c3c(c4cc(Cl)ccc42)C2CCC(C3)N2C)cc1.
What is the InChIKey of 5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is IGAKEGFLFWJAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-25-17-6-10-21(25)23-19-13-16(24)5-9-20(19)26(22(23)14-17)12-11-15-3-7-18(27-2)8-4-15/h3-5,7-9,13,17,21H,6,10-12,14H2,1-2H3.
What are the key properties of 5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 380.92 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 59285323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).