(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C19H25N3O5 — CID 41062178

IUPAC(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCCCOC(C)C)[C@@H]4C2=O)no1
InChIInChI=1S/C19H25N3O5/c1-11(2)25-8-4-7-20-17(23)15-13-5-6-19(26-13)10-22(18(24)16(15)19)14-9-12(3)27-21-14/h5-6,9,11,13,15-16H,4,7-8,10H2,1-3H3,(H,20,23)/t13-,15+,16-,19-/m1/s1
InChIKeyPUZSNASNLFEFLR-PSFFPDNBSA-N
MW375.43 g/mol
LogP1.20
Rot. Bonds7

About (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 41062178) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID41062178
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCCCOC(C)C)[C@@H]4C2=O)no1
InChIInChI=1S/C19H25N3O5/c1-11(2)25-8-4-7-20-17(23)15-13-5-6-19(26-13)10-22(18(24)16(15)19)14-9-12(3)27-21-14/h5-6,9,11,13,15-16H,4,7-8,10H2,1-3H3,(H,20,23)/t13-,15+,16-,19-/m1/s1
InChIKeyPUZSNASNLFEFLR-PSFFPDNBSA-N
XLogP1.20
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide with MolForge

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Related Compounds

(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40961383
(1R,5S,6S,7S)-3-(5-methyl-1,2-oxazol-3-yl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 97038082
(1S,7S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 154808254
3-(5-methyl-1,2-oxazol-3-yl)-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924776
(1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51457756
(1S,5S,6S,7S)-3-(5-methyl-1,2-oxazol-3-yl)-N-(2-morpholin-4-ium-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 18558075
(1R,5R,6R,7R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124837516
(1S,5R,6R,7R)-N-benzyl-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98715307
(1S,5R,6R,7R)-N-(furan-2-ylmethyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98714183
3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 655390
(1R,7R)-N-cyclopentyl-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542535
(1R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542534

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 41062178) is (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCCCOC(C)C)[C@@H]4C2=O)no1.
What is the InChIKey of (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is PUZSNASNLFEFLR-PSFFPDNBSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-11(2)25-8-4-7-20-17(23)15-13-5-6-19(26-13)10-22(18(24)16(15)19)14-9-12(3)27-21-14/h5-6,9,11,13,15-16H,4,7-8,10H2,1-3H3,(H,20,23)/t13-,15+,16-,19-/m1/s1.
What are the key properties of (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 41062178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).