(3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C18H22N4O4 — CID 120963795

IUPAC(3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCOCCN1C(=O)N[C@@H]2CN(C(=O)c3ccc4oc(C)nc4c3)CC[C@@H]21
InChIInChI=1S/C18H22N4O4/c1-11-19-13-9-12(3-4-16(13)26-11)17(23)21-6-5-15-14(10-21)20-18(24)22(15)7-8-25-2/h3-4,9,14-15H,5-8,10H2,1-2H3,(H,20,24)/t14-,15+/m1/s1
InChIKeyYERIRWGMWPUGMZ-CABCVRRESA-N
MW358.40 g/mol
LogP1.39
Rot. Bonds4

About (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 120963795) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID120963795
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCOCCN1C(=O)N[C@@H]2CN(C(=O)c3ccc4oc(C)nc4c3)CC[C@@H]21
InChIInChI=1S/C18H22N4O4/c1-11-19-13-9-12(3-4-16(13)26-11)17(23)21-6-5-15-14(10-21)20-18(24)22(15)7-8-25-2/h3-4,9,14-15H,5-8,10H2,1-2H3,(H,20,24)/t14-,15+/m1/s1
InChIKeyYERIRWGMWPUGMZ-CABCVRRESA-N
XLogP1.39
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

(3aR,7aS)-5-(imidazo[1,5-a]pyridine-6-carbonyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963797
(3aR,7aS)-5-(3-chloro-5-fluorobenzoyl)-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963816
ethyl 1-(2-methyl-1,3-benzoxazole-5-carbonyl)piperidine-4-carboxylate
CID 110766273
[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 129484739
methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110807269
(3aS,7aR)-1-(2-methoxyethyl)-5-[2-(1-methylpyrazol-4-yl)propanoyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 139018573
(2-ethylpiperidin-1-yl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387974
4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387944
3-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814717
(3aR,7aS)-5-(2-ethoxy-3H-benzimidazole-5-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120965768

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 120963795) is (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is COCCN1C(=O)N[C@@H]2CN(C(=O)c3ccc4oc(C)nc4c3)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is YERIRWGMWPUGMZ-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11-19-13-9-12(3-4-16(13)26-11)17(23)21-6-5-15-14(10-21)20-18(24)22(15)7-8-25-2/h3-4,9,14-15H,5-8,10H2,1-2H3,(H,20,24)/t14-,15+/m1/s1.
What are the key properties of (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 358.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-(2-methoxyethyl)-5-(2-methyl-1,3-benzoxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 120963795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).