(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

C20H26N4O5 — CID 97038082

IUPAC(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
SMILESCc1cc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]4C2=O)no1
InChIInChI=1S/C20H26N4O5/c1-13-11-15(22-29-13)24-12-20-4-3-14(28-20)16(17(20)19(24)26)18(25)21-5-2-6-23-7-9-27-10-8-23/h3-4,11,14,16-17H,2,5-10,12H2,1H3,(H,21,25)/t14-,16+,17+,20-/m0/s1
InChIKeyGHZSPGZWEJTJBZ-MCNSXXNHSA-N
MW402.45 g/mol
LogP0.11
Rot. Bonds6

About (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

(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 (PubChem CID 97038082) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97038082
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name(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
SMILESCc1cc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]4C2=O)no1
InChIInChI=1S/C20H26N4O5/c1-13-11-15(22-29-13)24-12-20-4-3-14(28-20)16(17(20)19(24)26)18(25)21-5-2-6-23-7-9-27-10-8-23/h3-4,11,14,16-17H,2,5-10,12H2,1H3,(H,21,25)/t14-,16+,17+,20-/m0/s1
InChIKeyGHZSPGZWEJTJBZ-MCNSXXNHSA-N
XLogP0.11
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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
(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98208869
3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924496
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]4C2=O)no1.
What is the InChIKey of (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?
The InChIKey is GHZSPGZWEJTJBZ-MCNSXXNHSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-13-11-15(22-29-13)24-12-20-4-3-14(28-20)16(17(20)19(24)26)18(25)21-5-2-6-23-7-9-27-10-8-23/h3-4,11,14,16-17H,2,5-10,12H2,1H3,(H,21,25)/t14-,16+,17+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.45 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97038082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).