3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride

C22H27ClN2O3 — CID 171713056

IUPAC3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1[C@@H]2CC[C@H]1[C@@H](N)C2.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-14-12-17(9-5-8-15-6-3-2-4-7-15)27-22(26)20(14)21(25)24-16-10-11-19(24)18(23)13-16;/h2-4,6-7,12,16,18-19H,5,8-11,13,23H2,1H3;1H/t16-,18+,19+;/m1./s1
InChIKeyAOMQYCRKSAPGJM-XGYIHCQZSA-N
MW402.92 g/mol
LogP3.25
Rot. Bonds5

About 3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride

3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride (PubChem CID 171713056) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride
PubChem CID171713056
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1[C@@H]2CC[C@H]1[C@@H](N)C2.Cl
InChIInChI=1S/C22H26N2O3.ClH/c1-14-12-17(9-5-8-15-6-3-2-4-7-15)27-22(26)20(14)21(25)24-16-10-11-19(24)18(23)13-16;/h2-4,6-7,12,16,18-19H,5,8-11,13,23H2,1H3;1H/t16-,18+,19+;/m1./s1
InChIKeyAOMQYCRKSAPGJM-XGYIHCQZSA-N
XLogP3.25
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride with MolForge

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Related Compounds

1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
4-methyl-3-(3-morpholin-4-ylazetidine-1-carbonyl)-6-(3-phenylpropyl)pyran-2-one
CID 170502457
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
CID 171387882
N-cyclopropyl-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 169412250
(1S,6R)-9-[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 170502843
methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
CID 170511945
3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170502679
4-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-(3-phenylpropyl)pyran-2-one
CID 170507265
5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 170512549
3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170503144

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride?
The IUPAC name of 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) is 3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride.
What is the SMILES notation for 3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride?
The canonical SMILES for 3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride is Cc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1[C@@H]2CC[C@H]1[C@@H](N)C2.Cl.
What is the InChIKey of 3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride?
The InChIKey is AOMQYCRKSAPGJM-XGYIHCQZSA-N. The full InChI is InChI=1S/C22H26N2O3.ClH/c1-14-12-17(9-5-8-15-6-3-2-4-7-15)27-22(26)20(14)21(25)24-16-10-11-19(24)18(23)13-16;/h2-4,6-7,12,16,18-19H,5,8-11,13,23H2,1H3;1H/t16-,18+,19+;/m1./s1.
What are the key properties of 3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride?
3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride is sourced from PubChem (CID 171713056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).