1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride

C26H26ClN3O — CID 161213506

IUPAC1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride
SMILESCc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4n3)CC3CCC5C3)c(=O)c2)cc1.Cl
InChIInChI=1S/C26H25N3O.ClH/c1-16-3-6-18(7-4-16)19-11-12-29(24(30)15-19)23-10-9-21-25-20-8-5-17(13-20)14-22(25)28(2)26(21)27-23;/h3-4,6-7,9-12,15,17,20H,5,8,13-14H2,1-2H3;1H
InChIKeyXJXABSVGNJHTST-UHFFFAOYSA-N
MW431.97 g/mol
LogP5.56
Rot. Bonds2

About 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride

1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride (PubChem CID 161213506) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride
PubChem CID161213506
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride
SMILESCc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4n3)CC3CCC5C3)c(=O)c2)cc1.Cl
InChIInChI=1S/C26H25N3O.ClH/c1-16-3-6-18(7-4-16)19-11-12-29(24(30)15-19)23-10-9-21-25-20-8-5-17(13-20)14-22(25)28(2)26(21)27-23;/h3-4,6-7,9-12,15,17,20H,5,8,13-14H2,1-2H3;1H
InChIKeyXJXABSVGNJHTST-UHFFFAOYSA-N
XLogP5.56
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride?
The IUPAC name of 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride (CID 161213506) is 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride?
The canonical SMILES for 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride is Cc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4n3)CC3CCC5C3)c(=O)c2)cc1.Cl.
What is the InChIKey of 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride?
The InChIKey is XJXABSVGNJHTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O.ClH/c1-16-3-6-18(7-4-16)19-11-12-29(24(30)15-19)23-10-9-21-25-20-8-5-17(13-20)14-22(25)28(2)26(21)27-23;/h3-4,6-7,9-12,15,17,20H,5,8,13-14H2,1-2H3;1H.
What are the key properties of 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride?
1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride has a molecular weight of 431.97 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-7,9-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(4-methylphenyl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 161213506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).