(1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C22H24N2O4 — CID 170502843

IUPAC(1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1[C@@H]2CC[C@H]1CNC(=O)C2
InChIInChI=1S/C22H24N2O4/c1-14-11-18(10-7-15-5-3-2-4-6-15)28-22(27)20(14)21(26)24-16-8-9-17(24)13-23-19(25)12-16/h2-6,11,16-17H,7-10,12-13H2,1H3,(H,23,25)/t16-,17+/m1/s1
InChIKeyRORNHUFEDWWYNA-SJORKVTESA-N
MW380.44 g/mol
LogP2.23
Rot. Bonds4

About (1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 170502843) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID170502843
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1[C@@H]2CC[C@H]1CNC(=O)C2
InChIInChI=1S/C22H24N2O4/c1-14-11-18(10-7-15-5-3-2-4-6-15)28-22(27)20(14)21(26)24-16-8-9-17(24)13-23-19(25)12-16/h2-6,11,16-17H,7-10,12-13H2,1H3,(H,23,25)/t16-,17+/m1/s1
InChIKeyRORNHUFEDWWYNA-SJORKVTESA-N
XLogP2.23
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride
CID 171713056
3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170513030
4-hydroxy-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 170509540
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731
4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
CID 170507907
4-methyl-6-(2-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyran-2-one
CID 170505167
4-methyl-2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6-(2-phenylethyl)pyran-3-carboxamide
CID 170505466
3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170504892
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
4-methyl-N-(2-morpholin-2-ylethyl)-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170511858
4-methyl-2-oxo-N-(oxolan-2-ylmethyl)-6-(2-phenylethyl)pyran-3-carboxamide
CID 169412806
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 170502843) is (1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is Cc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1[C@@H]2CC[C@H]1CNC(=O)C2.
What is the InChIKey of (1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is RORNHUFEDWWYNA-SJORKVTESA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-11-18(10-7-15-5-3-2-4-6-15)28-22(27)20(14)21(26)24-16-8-9-17(24)13-23-19(25)12-16/h2-6,11,16-17H,7-10,12-13H2,1H3,(H,23,25)/t16-,17+/m1/s1.
What are the key properties of (1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 380.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 170502843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).