1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

C19H25N3O2 — CID 110141991

IUPAC1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cccc(C)n1
InChIInChI=1S/C19H25N3O2/c1-12-6-4-7-15(20-12)18(24)22-14-10-19(3)16(8-5-9-17(19)22)21(11-14)13(2)23/h4,6-7,14,16-17H,5,8-11H2,1-3H3/t14-,16+,17-,19+/m0/s1
InChIKeyGGAYRNDIAAAPGQ-LKCYJCQHSA-N
MW327.43 g/mol
LogP2.39
Rot. Bonds1

About 1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (PubChem CID 110141991) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
PubChem CID110141991
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cccc(C)n1
InChIInChI=1S/C19H25N3O2/c1-12-6-4-7-15(20-12)18(24)22-14-10-19(3)16(8-5-9-17(19)22)21(11-14)13(2)23/h4,6-7,14,16-17H,5,8-11H2,1-3H3/t14-,16+,17-,19+/m0/s1
InChIKeyGGAYRNDIAAAPGQ-LKCYJCQHSA-N
XLogP2.39
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The IUPAC name of 1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (CID 110141991) is 1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cccc(C)n1.
What is the InChIKey of 1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The InChIKey is GGAYRNDIAAAPGQ-LKCYJCQHSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-12-6-4-7-15(20-12)18(24)22-14-10-19(3)16(8-5-9-17(19)22)21(11-14)13(2)23/h4,6-7,14,16-17H,5,8-11H2,1-3H3/t14-,16+,17-,19+/m0/s1.
What are the key properties of 1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone has a molecular weight of 327.43 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is sourced from PubChem (CID 110141991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).