5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one

C21H26N2O5 — CID 155992401

IUPAC5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C21H26N2O5/c24-17-10-12-23(21(27)16-8-9-20(26)22-13-16)11-4-3-6-15-5-1-2-7-19(15)28-14-18(17)25/h1-2,5,7-9,13,17-18,24-25H,3-4,6,10-12,14H2,(H,22,26)/t17-,18+/m0/s1
InChIKeyPJDQBPCYDNVSAV-ZWKOTPCHSA-N
MW386.45 g/mol
LogP1.34
Rot. Bonds1

About 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one

5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one (PubChem CID 155992401) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one
PubChem CID155992401
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C21H26N2O5/c24-17-10-12-23(21(27)16-8-9-20(26)22-13-16)11-4-3-6-15-5-1-2-7-19(15)28-14-18(17)25/h1-2,5,7-9,13,17-18,24-25H,3-4,6,10-12,14H2,(H,22,26)/t17-,18+/m0/s1
InChIKeyPJDQBPCYDNVSAV-ZWKOTPCHSA-N
XLogP1.34
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone
CID 110070086
5-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradecane-7-carbonyl]-1H-pyridin-2-one
CID 155998389
[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone
CID 110070091
1'-(6-oxo-1H-pyridine-3-carbonyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110068883
[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone
CID 155998439
1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one
CID 110070083
2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone
CID 110070079
5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
CID 110068802
5-[4-[(2-oxopiperidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 126786973
5-(4-cyclopropylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 47268320
5-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidine-1-carbonyl]-1H-pyridin-2-one
CID 56866375
(10R,11S)-14-[4-(dimethylamino)benzoyl]-10,11-dihydroxy-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993561

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one (CID 155992401) is 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one is O=C(c1ccc(=O)[nH]c1)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one?
The InChIKey is PJDQBPCYDNVSAV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26N2O5/c24-17-10-12-23(21(27)16-8-9-20(26)22-13-16)11-4-3-6-15-5-1-2-7-19(15)28-14-18(17)25/h1-2,5,7-9,13,17-18,24-25H,3-4,6,10-12,14H2,(H,22,26)/t17-,18+/m0/s1.
What are the key properties of 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one?
5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one has a molecular weight of 386.45 g/mol, XLogP of 1.34, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 155992401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).