N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide

C22H28N2O4 — CID 170510853

IUPACN-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
SMILESCO[C@H]1CN(C)C[C@@H]1NC(=O)c1c(C)cc(CCCc2ccccc2)oc1=O
InChIInChI=1S/C22H28N2O4/c1-15-12-17(11-7-10-16-8-5-4-6-9-16)28-22(26)20(15)21(25)23-18-13-24(2)14-19(18)27-3/h4-6,8-9,12,18-19H,7,10-11,13-14H2,1-3H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyCTGJBFQSOWIAEY-OALUTQOASA-N
MW384.48 g/mol
LogP2.18
Rot. Bonds7

About N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide

N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide (PubChem CID 170510853) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
PubChem CID170510853
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
SMILESCO[C@H]1CN(C)C[C@@H]1NC(=O)c1c(C)cc(CCCc2ccccc2)oc1=O
InChIInChI=1S/C22H28N2O4/c1-15-12-17(11-7-10-16-8-5-4-6-9-16)28-22(26)20(15)21(25)23-18-13-24(2)14-19(18)27-3/h4-6,8-9,12,18-19H,7,10-11,13-14H2,1-3H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyCTGJBFQSOWIAEY-OALUTQOASA-N
XLogP2.18
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 169412250
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
CID 170511945
methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 170504233
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170505989
4-methyl-N-[2-(2-methylpropanoylamino)ethyl]-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170502781
N-[3-(2-amino-2-oxoethyl)phenyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170502643
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170507657
4-methyl-2-oxo-6-(3-phenylpropyl)-N-[2-(triazol-1-yl)ethyl]pyran-3-carboxamide
CID 170512006
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170508998

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide?
The IUPAC name of N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide (CID 170510853) is N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide is CO[C@H]1CN(C)C[C@@H]1NC(=O)c1c(C)cc(CCCc2ccccc2)oc1=O.
What is the InChIKey of N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide?
The InChIKey is CTGJBFQSOWIAEY-OALUTQOASA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15-12-17(11-7-10-16-8-5-4-6-9-16)28-22(26)20(15)21(25)23-18-13-24(2)14-19(18)27-3/h4-6,8-9,12,18-19H,7,10-11,13-14H2,1-3H3,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide?
N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide is sourced from PubChem (CID 170510853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).