(4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C16H17N5O3 — CID 110147246

IUPAC(4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)C[C@@H]2N1
InChIInChI=1S/C16H17N5O3/c22-15-9-24-14-3-5-21(8-13(14)18-15)16(23)12-6-11(19-20-12)10-2-1-4-17-7-10/h1-2,4,6-7,13-14H,3,5,8-9H2,(H,18,22)(H,19,20)/t13-,14-/m0/s1
InChIKeyHRSIWYJVDIWUQP-KBPBESRZSA-N
MW327.34 g/mol
LogP0.20
Rot. Bonds2

About (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 110147246) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID110147246
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name(4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)C[C@@H]2N1
InChIInChI=1S/C16H17N5O3/c22-15-9-24-14-3-5-21(8-13(14)18-15)16(23)12-6-11(19-20-12)10-2-1-4-17-7-10/h1-2,4,6-7,13-14H,3,5,8-9H2,(H,18,22)(H,19,20)/t13-,14-/m0/s1
InChIKeyHRSIWYJVDIWUQP-KBPBESRZSA-N
XLogP0.20
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(3R)-N-cyclopropyl-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
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(4aS,8aR)-6-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 124890683
(4aS,8aS)-6-(quinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147216
(3S)-N-[(4-fluorophenyl)methyl]-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 93069498
[(3R)-4-methyl-3-phenylpiperazin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 125026740
N-(4-ethylphenyl)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
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1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 166328912
(4aR,8aS)-6-(6-chloroquinoline-8-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 166294355
[3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 110106668
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-[(3R)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 110147246) is (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)C[C@@H]2N1.
What is the InChIKey of (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is HRSIWYJVDIWUQP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-15-9-24-14-3-5-21(8-13(14)18-15)16(23)12-6-11(19-20-12)10-2-1-4-17-7-10/h1-2,4,6-7,13-14H,3,5,8-9H2,(H,18,22)(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 327.34 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 110147246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).