[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone

C19H26Cl2N4O2 — CID 169413618

IUPAC[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone
SMILESCN1CCO[C@H]2CN(C(=O)C3CCC(Nc4ncc(Cl)cc4Cl)CC3)C[C@@H]21
InChIInChI=1S/C19H26Cl2N4O2/c1-24-6-7-27-17-11-25(10-16(17)24)19(26)12-2-4-14(5-3-12)23-18-15(21)8-13(20)9-22-18/h8-9,12,14,16-17H,2-7,10-11H2,1H3,(H,22,23)/t12?,14?,16-,17-/m0/s1
InChIKeyYORNISXLZBYUDC-KNHPQMQCSA-N
MW413.35 g/mol
LogP2.90
Rot. Bonds3

About [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone

[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone (PubChem CID 169413618) has the molecular formula C19H26Cl2N4O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone.

Molecular Properties

Compound Name[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone
PubChem CID169413618
Molecular FormulaC19H26Cl2N4O2
Molecular Weight413.35 g/mol
Exact Mass412.14
IUPAC Name[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone
SMILESCN1CCO[C@H]2CN(C(=O)C3CCC(Nc4ncc(Cl)cc4Cl)CC3)C[C@@H]21
InChIInChI=1S/C19H26Cl2N4O2/c1-24-6-7-27-17-11-25(10-16(17)24)19(26)12-2-4-14(5-3-12)23-18-15(21)8-13(20)9-22-18/h8-9,12,14,16-17H,2-7,10-11H2,1H3,(H,22,23)/t12?,14?,16-,17-/m0/s1
InChIKeyYORNISXLZBYUDC-KNHPQMQCSA-N
XLogP2.90
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone with MolForge

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Related Compounds

N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 169414968
N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide
CID 169414045
3,5-dichloro-N-(1-methylpyrrolidin-3-yl)pyridin-2-amine
CID 61465020
[(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
5-[(3,5-dichloro-2-pyridinyl)amino]-1-methylpiperidin-2-one
CID 64667801
3,5-dichloro-N-cyclooctylpyridin-2-amine
CID 28517961
(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,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone
CID 122084603
N-(3,5-dichloro-2-pyridinyl)-1-methyl-3-(morpholine-4-carbonyl)pyrazole-5-carboxamide
CID 19615299
1-[3-[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-1-yl]ethanone
CID 129491378
[5-chloro-6-(cyclopentylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270710
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(oxolan-3-yl)methanone
CID 133137430

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone?
The IUPAC name of [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone (CID 169413618) is [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone.
What is the SMILES notation for [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone?
The canonical SMILES for [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone is CN1CCO[C@H]2CN(C(=O)C3CCC(Nc4ncc(Cl)cc4Cl)CC3)C[C@@H]21.
What is the InChIKey of [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone?
The InChIKey is YORNISXLZBYUDC-KNHPQMQCSA-N. The full InChI is InChI=1S/C19H26Cl2N4O2/c1-24-6-7-27-17-11-25(10-16(17)24)19(26)12-2-4-14(5-3-12)23-18-15(21)8-13(20)9-22-18/h8-9,12,14,16-17H,2-7,10-11H2,1H3,(H,22,23)/t12?,14?,16-,17-/m0/s1.
What are the key properties of [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone?
[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone has a molecular weight of 413.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[4-[(3,5-dichloro-2-pyridinyl)amino]cyclohexyl]methanone is sourced from PubChem (CID 169413618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).