[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone

C21H31N3O2 — CID 131685934

IUPAC[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)N2CC[C@@H]3OCCN(Cc4ccncc4)[C@H]3C2)CC1
InChIInChI=1S/C21H31N3O2/c1-16-2-4-18(5-3-16)21(25)24-11-8-20-19(15-24)23(12-13-26-20)14-17-6-9-22-10-7-17/h6-7,9-10,16,18-20H,2-5,8,11-15H2,1H3/t16?,18?,19-,20-/m0/s1
InChIKeyJYAMZOCBTUYQRL-QUDVFMAMSA-N
MW357.50 g/mol
LogP2.71
Rot. Bonds3

About [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone

[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone (PubChem CID 131685934) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
PubChem CID131685934
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)N2CC[C@@H]3OCCN(Cc4ccncc4)[C@H]3C2)CC1
InChIInChI=1S/C21H31N3O2/c1-16-2-4-18(5-3-16)21(25)24-11-8-20-19(15-24)23(12-13-26-20)14-17-6-9-22-10-7-17/h6-7,9-10,16,18-20H,2-5,8,11-15H2,1H3/t16?,18?,19-,20-/m0/s1
InChIKeyJYAMZOCBTUYQRL-QUDVFMAMSA-N
XLogP2.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone with MolForge

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Related Compounds

(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 98894876
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 131687038
1-[(4aR,8aR)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
CID 124795101
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 98896817
(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895691
[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 155869695
(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155852650
(4aR,8aS)-6-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 125191808
(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155872514
[(4aR,8aR)-4-(pyridin-3-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-2-yl)methanone
CID 124813592
4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131643849

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone?
The IUPAC name of [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone (CID 131685934) is [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone?
The canonical SMILES for [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone is CC1CCC(C(=O)N2CC[C@@H]3OCCN(Cc4ccncc4)[C@H]3C2)CC1.
What is the InChIKey of [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone?
The InChIKey is JYAMZOCBTUYQRL-QUDVFMAMSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-2-4-18(5-3-16)21(25)24-11-8-20-19(15-24)23(12-13-26-20)14-17-6-9-22-10-7-17/h6-7,9-10,16,18-20H,2-5,8,11-15H2,1H3/t16?,18?,19-,20-/m0/s1.
What are the key properties of [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone?
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone has a molecular weight of 357.50 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 131685934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).