1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

C22H28N4O2 — CID 110141603

IUPAC1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCC(=O)N1[C@@H]2CN(C(=O)c3cn4c(C)cccc4n3)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C22H28N4O2/c1-14-7-6-10-20-23-17(13-24(14)20)21(28)25-12-16-11-22(3)18(25)8-4-5-9-19(22)26(16)15(2)27/h6-7,10,13,16,18-19H,4-5,8-9,11-12H2,1-3H3/t16-,18+,19-,22+/m0/s1
InChIKeyPAVUIEIKBBQMKU-YNFBMLRVSA-N
MW380.49 g/mol
LogP3.04
Rot. Bonds1

About 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone

1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (PubChem CID 110141603) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
PubChem CID110141603
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
SMILESCC(=O)N1[C@@H]2CN(C(=O)c3cn4c(C)cccc4n3)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C22H28N4O2/c1-14-7-6-10-20-23-17(13-24(14)20)21(28)25-12-16-11-22(3)18(25)8-4-5-9-19(22)26(16)15(2)27/h6-7,10,13,16,18-19H,4-5,8-9,11-12H2,1-3H3/t16-,18+,19-,22+/m0/s1
InChIKeyPAVUIEIKBBQMKU-YNFBMLRVSA-N
XLogP3.04
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone (CID 110141603) is 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is CC(=O)N1[C@@H]2CN(C(=O)c3cn4c(C)cccc4n3)[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
The InChIKey is PAVUIEIKBBQMKU-YNFBMLRVSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-14-7-6-10-20-23-17(13-24(14)20)21(28)25-12-16-11-22(3)18(25)8-4-5-9-19(22)26(16)15(2)27/h6-7,10,13,16,18-19H,4-5,8-9,11-12H2,1-3H3/t16-,18+,19-,22+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone?
1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone is sourced from PubChem (CID 110141603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).