4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C23H27N3O — CID 46994138

IUPAC4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1ccnc(CC(C)N(C)Cc2cc(=O)n3c4c(cccc24)CCC3)c1
InChIInChI=1S/C23H27N3O/c1-16-9-10-24-20(12-16)13-17(2)25(3)15-19-14-22(27)26-11-5-7-18-6-4-8-21(19)23(18)26/h4,6,8-10,12,14,17H,5,7,11,13,15H2,1-3H3
InChIKeyPSKJSJIBCDAJPT-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.71
Rot. Bonds5

About 4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 46994138) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID46994138
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1ccnc(CC(C)N(C)Cc2cc(=O)n3c4c(cccc24)CCC3)c1
InChIInChI=1S/C23H27N3O/c1-16-9-10-24-20(12-16)13-17(2)25(3)15-19-14-22(27)26-11-5-7-18-6-4-8-21(19)23(18)26/h4,6,8-10,12,14,17H,5,7,11,13,15H2,1-3H3
InChIKeyPSKJSJIBCDAJPT-UHFFFAOYSA-N
XLogP3.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 46994138) is 4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is Cc1ccnc(CC(C)N(C)Cc2cc(=O)n3c4c(cccc24)CCC3)c1.
What is the InChIKey of 4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is PSKJSJIBCDAJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16-9-10-24-20(12-16)13-17(2)25(3)15-19-14-22(27)26-11-5-7-18-6-4-8-21(19)23(18)26/h4,6,8-10,12,14,17H,5,7,11,13,15H2,1-3H3.
What are the key properties of 4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 361.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[1-(4-methyl-2-pyridinyl)propan-2-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 46994138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).