2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one

C20H27N3O — CID 101465479

IUPAC2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one
SMILESCC(C)C(=O)N1C(c2ccccn2)=N[C@@H]2[C@H]1[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C20H27N3O/c1-12(2)18(24)23-15-13-9-10-20(5,19(13,3)4)16(15)22-17(23)14-8-6-7-11-21-14/h6-8,11-13,15-16H,9-10H2,1-5H3/t13-,15-,16-,20+/m1/s1
InChIKeyUZDLFLKNFHWKRC-CQNRTFJUSA-N
MW325.46 g/mol
LogP3.52
Rot. Bonds2

About 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one

2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one (PubChem CID 101465479) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one
PubChem CID101465479
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one
SMILESCC(C)C(=O)N1C(c2ccccn2)=N[C@@H]2[C@H]1[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C20H27N3O/c1-12(2)18(24)23-15-13-9-10-20(5,19(13,3)4)16(15)22-17(23)14-8-6-7-11-21-14/h6-8,11-13,15-16H,9-10H2,1-5H3/t13-,15-,16-,20+/m1/s1
InChIKeyUZDLFLKNFHWKRC-CQNRTFJUSA-N
XLogP3.52
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one (CID 101465479) is 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one is CC(C)C(=O)N1C(c2ccccn2)=N[C@@H]2[C@H]1[C@H]1CC[C@]2(C)C1(C)C.
What is the InChIKey of 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one?
The InChIKey is UZDLFLKNFHWKRC-CQNRTFJUSA-N. The full InChI is InChI=1S/C20H27N3O/c1-12(2)18(24)23-15-13-9-10-20(5,19(13,3)4)16(15)22-17(23)14-8-6-7-11-21-14/h6-8,11-13,15-16H,9-10H2,1-5H3/t13-,15-,16-,20+/m1/s1.
What are the key properties of 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one?
2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one has a molecular weight of 325.46 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1S,2R,6S,7R)-7,10,10-trimethyl-4-pyridin-2-yl-3,5-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]propan-1-one is sourced from PubChem (CID 101465479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).