3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide

C22H28N2O4 — CID 124869450

IUPAC3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide
SMILESCC[C@H](NC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(OC)cc1
InChIInChI=1S/C22H28N2O4/c1-3-17(13-6-8-16(28-2)9-7-13)23-18(25)10-11-24-21(26)19-14-4-5-15(12-14)20(19)22(24)27/h6-9,14-15,17,19-20H,3-5,10-12H2,1-2H3,(H,23,25)/t14-,15-,17-,19-,20+/m0/s1
InChIKeyPYVVQIMJFZIKET-NHQOTNMQSA-N
MW384.48 g/mol
LogP2.68
Rot. Bonds7

About 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide

3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide (PubChem CID 124869450) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide.

Molecular Properties

Compound Name3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide
PubChem CID124869450
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide
SMILESCC[C@H](NC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(OC)cc1
InChIInChI=1S/C22H28N2O4/c1-3-17(13-6-8-16(28-2)9-7-13)23-18(25)10-11-24-21(26)19-14-4-5-15(12-14)20(19)22(24)27/h6-9,14-15,17,19-20H,3-5,10-12H2,1-2H3,(H,23,25)/t14-,15-,17-,19-,20+/m0/s1
InChIKeyPYVVQIMJFZIKET-NHQOTNMQSA-N
XLogP2.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide with MolForge

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Related Compounds

3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
CID 21456066
2-(4-methoxyphenoxy)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 46763951
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[1-(4-methoxyphenyl)propyl]propanamide
CID 18115505
4-amino-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 43708620
3-indol-1-yl-N-[1-(4-methoxyphenyl)propyl]propanamide
CID 18115503
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
CID 132761001
N-[1-(4-methoxyphenyl)propyl]-1-methylpiperidine-4-carboxamide
CID 132649950
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 28956181
N-[1-(4-methoxyphenyl)propyl]-2-piperidin-4-ylacetamide
CID 61029711
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
2-ethoxy-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 60657142
2-(4-ethylphenyl)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 133184871

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide?
The IUPAC name of 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide (CID 124869450) is 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide.
What is the SMILES notation for 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide?
The canonical SMILES for 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide is CC[C@H](NC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(OC)cc1.
What is the InChIKey of 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide?
The InChIKey is PYVVQIMJFZIKET-NHQOTNMQSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-17(13-6-8-16(28-2)9-7-13)23-18(25)10-11-24-21(26)19-14-4-5-15(12-14)20(19)22(24)27/h6-9,14-15,17,19-20H,3-5,10-12H2,1-2H3,(H,23,25)/t14-,15-,17-,19-,20+/m0/s1.
What are the key properties of 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide?
3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide has a molecular weight of 384.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide is sourced from PubChem (CID 124869450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).