(3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C13H20N4O2 — CID 136581874

IUPAC(3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCc1cnc(C(C)N2CC[C@H]3[C@@H](C2)NC(=O)N3C)o1
InChIInChI=1S/C13H20N4O2/c1-8-6-14-12(19-8)9(2)17-5-4-11-10(7-17)15-13(18)16(11)3/h6,9-11H,4-5,7H2,1-3H3,(H,15,18)/t9?,10-,11+/m1/s1
InChIKeyROYHCXBXMIPXGJ-ZOCYIJKUSA-N
MW264.33 g/mol
LogP1.14
Rot. Bonds2

About (3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 136581874) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID136581874
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCc1cnc(C(C)N2CC[C@H]3[C@@H](C2)NC(=O)N3C)o1
InChIInChI=1S/C13H20N4O2/c1-8-6-14-12(19-8)9(2)17-5-4-11-10(7-17)15-13(18)16(11)3/h6,9-11H,4-5,7H2,1-3H3,(H,15,18)/t9?,10-,11+/m1/s1
InChIKeyROYHCXBXMIPXGJ-ZOCYIJKUSA-N
XLogP1.14
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-N-propan-2-ylpiperidin-3-amine
CID 103895042
2-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-5-methyl-1,3-oxazole
CID 103895043
5-methyl-2-[1-(3-propylpiperazin-1-yl)ethyl]-1,3-oxazole
CID 106389972
1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-N-propylpiperidin-3-amine
CID 114182566
1-methyl-3-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyrrolidin-2-one
CID 103893726
5-methyl-2-[1-[3-(triazol-1-yl)piperidin-1-yl]ethyl]-1,3-oxazole
CID 128906229
5-methyl-2-[1-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,3-oxazole
CID 106389948
2-[1-(3,3-diethylpiperazin-1-yl)ethyl]-5-methyl-1,3-oxazole
CID 106389939
1-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]piperidin-4-amine
CID 103893746
N-[5-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]piperidin-3-yl]-1H-pyrazol-4-yl]cyclopentanecarboxamide
CID 136521649
2-[1-(6,9-diazaspiro[4.5]decan-9-yl)ethyl]-5-methyl-1,3-oxazole
CID 106389916
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1-(1-propylpiperidin-3-yl)ethanamine
CID 106387838

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 136581874) is (3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is Cc1cnc(C(C)N2CC[C@H]3[C@@H](C2)NC(=O)N3C)o1.
What is the InChIKey of (3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is ROYHCXBXMIPXGJ-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-8-6-14-12(19-8)9(2)17-5-4-11-10(7-17)15-13(18)16(11)3/h6,9-11H,4-5,7H2,1-3H3,(H,15,18)/t9?,10-,11+/m1/s1.
What are the key properties of (3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 264.33 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-methyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 136581874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).