1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

C18H24N4O2 — CID 110141890

IUPAC1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-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)c1cnc(C)cn1
InChIInChI=1S/C18H24N4O2/c1-11-8-20-14(9-19-11)17(24)22-13-7-18(3)15(5-4-6-16(18)22)21(10-13)12(2)23/h8-9,13,15-16H,4-7,10H2,1-3H3/t13-,15+,16-,18+/m0/s1
InChIKeyIBMORRCVGDEALM-JXSMBQFASA-N
MW328.42 g/mol
LogP1.79
Rot. Bonds1

About 1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (PubChem CID 110141890) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-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-(5-methylpyrazine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
PubChem CID110141890
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-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)c1cnc(C)cn1
InChIInChI=1S/C18H24N4O2/c1-11-8-20-14(9-19-11)17(24)22-13-7-18(3)15(5-4-6-16(18)22)21(10-13)12(2)23/h8-9,13,15-16H,4-7,10H2,1-3H3/t13-,15+,16-,18+/m0/s1
InChIKeyIBMORRCVGDEALM-JXSMBQFASA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-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-(5-methylpyrazine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (CID 110141890) is 1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-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-(5-methylpyrazine-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-(5-methylpyrazine-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)c1cnc(C)cn1.
What is the InChIKey of 1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The InChIKey is IBMORRCVGDEALM-JXSMBQFASA-N. The full InChI is InChI=1S/C18H24N4O2/c1-11-8-20-14(9-19-11)17(24)22-13-7-18(3)15(5-4-6-16(18)22)21(10-13)12(2)23/h8-9,13,15-16H,4-7,10H2,1-3H3/t13-,15+,16-,18+/m0/s1.
What are the key properties of 1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone has a molecular weight of 328.42 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is sourced from PubChem (CID 110141890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).