(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

C19H25N4O5+ — CID 18558075

IUPAC(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
SMILESCc1cc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)NCC[NH+]3CCOCC3)[C@@H]4C2=O)no1
InChIInChI=1S/C19H24N4O5/c1-12-10-14(21-28-12)23-11-19-3-2-13(27-19)15(16(19)18(23)25)17(24)20-4-5-22-6-8-26-9-7-22/h2-3,10,13,15-16H,4-9,11H2,1H3,(H,20,24)/p+1/t13-,15+,16+,19+/m0/s1
InChIKeyDRLWPJFKCONNJD-GKDNMFGBSA-O
MW389.43 g/mol
LogP-1.70
Rot. Bonds5

About (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

(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 (PubChem CID 18558075) has the molecular formula C19H25N4O5+ and a molecular weight of 389.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18558075
Molecular FormulaC19H25N4O5+
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name(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
SMILESCc1cc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)NCC[NH+]3CCOCC3)[C@@H]4C2=O)no1
InChIInChI=1S/C19H24N4O5/c1-12-10-14(21-28-12)23-11-19-3-2-13(27-19)15(16(19)18(23)25)17(24)20-4-5-22-6-8-26-9-7-22/h2-3,10,13,15-16H,4-9,11H2,1H3,(H,20,24)/p+1/t13-,15+,16+,19+/m0/s1
InChIKeyDRLWPJFKCONNJD-GKDNMFGBSA-O
XLogP-1.70
TPSA98.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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,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
(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
(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
(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
(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
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-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176532412
(1S,5S,6S,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40634674

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)NCC[NH+]3CCOCC3)[C@@H]4C2=O)no1.
What is the InChIKey of (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?
The InChIKey is DRLWPJFKCONNJD-GKDNMFGBSA-O. The full InChI is InChI=1S/C19H24N4O5/c1-12-10-14(21-28-12)23-11-19-3-2-13(27-19)15(16(19)18(23)25)17(24)20-4-5-22-6-8-26-9-7-22/h2-3,10,13,15-16H,4-9,11H2,1H3,(H,20,24)/p+1/t13-,15+,16+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.43 g/mol, XLogP of -1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18558075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).