(1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H27N3O4 — CID 92504200

IUPAC(1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCC(C)C)[C@@H]4C2=O)cc1
InChIInChI=1S/C22H27N3O4/c1-13(2)9-11-23-20(27)18-17-8-10-22(29-17)12-25(21(28)19(18)22)16-6-4-15(5-7-16)24-14(3)26/h4-8,10,13,17-19H,9,11-12H2,1-3H3,(H,23,27)(H,24,26)/t17-,18-,19+,22-/m0/s1
InChIKeyPCPSZNKSCXDFOD-VWNVYAMZSA-N
MW397.48 g/mol
LogP2.09
Rot. Bonds6

About (1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 92504200) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID92504200
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCC(C)C)[C@@H]4C2=O)cc1
InChIInChI=1S/C22H27N3O4/c1-13(2)9-11-23-20(27)18-17-8-10-22(29-17)12-25(21(28)19(18)22)16-6-4-15(5-7-16)24-14(3)26/h4-8,10,13,17-19H,9,11-12H2,1-3H3,(H,23,27)(H,24,26)/t17-,18-,19+,22-/m0/s1
InChIKeyPCPSZNKSCXDFOD-VWNVYAMZSA-N
XLogP2.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99885307
(1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527466
(1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41009508
(1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98655817
(1S,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176525362
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
(1S,5R,6R,7S)-3-(4-acetamidophenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99980873
(1S,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551991
(1S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 110210971
(1R,5S,6R,7R)-3-(4-chlorophenyl)-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 100832592
(1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124867371

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 92504200) is (1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCC(C)C)[C@@H]4C2=O)cc1.
What is the InChIKey of (1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is PCPSZNKSCXDFOD-VWNVYAMZSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13(2)9-11-23-20(27)18-17-8-10-22(29-17)12-25(21(28)19(18)22)16-6-4-15(5-7-16)24-14(3)26/h4-8,10,13,17-19H,9,11-12H2,1-3H3,(H,23,27)(H,24,26)/t17-,18-,19+,22-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 92504200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).