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

C19H19N5O4 — CID 124808331

IUPAC(1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1nonc1CNC(=O)[C@H]1[C@H]2C(=O)N(Cc3ccncc3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C19H19N5O4/c1-11-13(23-28-22-11)8-21-17(25)15-14-2-5-19(27-14)10-24(18(26)16(15)19)9-12-3-6-20-7-4-12/h2-7,14-16H,8-10H2,1H3,(H,21,25)/t14-,15-,16+,19+/m1/s1
InChIKeyLLGMRCDAFLBVQV-JEWRLFTDSA-N
MW381.39 g/mol
LogP0.37
Rot. Bonds5

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

(1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 124808331) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is (1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID124808331
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name(1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1nonc1CNC(=O)[C@H]1[C@H]2C(=O)N(Cc3ccncc3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C19H19N5O4/c1-11-13(23-28-22-11)8-21-17(25)15-14-2-5-19(27-14)10-24(18(26)16(15)19)9-12-3-6-20-7-4-12/h2-7,14-16H,8-10H2,1H3,(H,21,25)/t14-,15-,16+,19+/m1/s1
InChIKeyLLGMRCDAFLBVQV-JEWRLFTDSA-N
XLogP0.37
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99990165
(1R,7R)-4-oxo-3-(2-phenylethyl)-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521270
(5R,6S)-N-[(4-methylphenyl)methyl]-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 83277966
(1R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176532570
(1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 25427638
(1S,5R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 135639783
N-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 3243023
ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 98210546
(5R,6S,7S)-N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 91654072
(1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98184626
(5R,6S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 83277967
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 124808331) is (1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1nonc1CNC(=O)[C@H]1[C@H]2C(=O)N(Cc3ccncc3)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of (1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is LLGMRCDAFLBVQV-JEWRLFTDSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-11-13(23-28-22-11)8-21-17(25)15-14-2-5-19(27-14)10-24(18(26)16(15)19)9-12-3-6-20-7-4-12/h2-7,14-16H,8-10H2,1H3,(H,21,25)/t14-,15-,16+,19+/m1/s1.
What are the key properties of (1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 124808331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).