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

C15H24N4O2 — CID 120949111

IUPAC(3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCOCCN1C(=O)N[C@@H]2CN(Cc3cccn3C)CC[C@@H]21
InChIInChI=1S/C15H24N4O2/c1-17-6-3-4-12(17)10-18-7-5-14-13(11-18)16-15(20)19(14)8-9-21-2/h3-4,6,13-14H,5,7-11H2,1-2H3,(H,16,20)/t13-,14+/m1/s1
InChIKeyZYLIVRBELIVAEV-KGLIPLIRSA-N
MW292.38 g/mol
LogP0.64
Rot. Bonds5

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

(3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 120949111) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID120949111
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name(3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCOCCN1C(=O)N[C@@H]2CN(Cc3cccn3C)CC[C@@H]21
InChIInChI=1S/C15H24N4O2/c1-17-6-3-4-12(17)10-18-7-5-14-13(11-18)16-15(20)19(14)8-9-21-2/h3-4,6,13-14H,5,7-11H2,1-2H3,(H,16,20)/t13-,14+/m1/s1
InChIKeyZYLIVRBELIVAEV-KGLIPLIRSA-N
XLogP0.64
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]methyl]-4-fluorobenzonitrile
CID 120955135
5-(2-methoxyethyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 170032308
1-methyl-2-[(3-methylpyrrolidin-1-yl)methyl]pyrrole
CID 23396939
3-(2-methoxyethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 90039232
2-[[3-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrole
CID 75482891
(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
1-[(1-methylpyrrol-2-yl)methyl]-4-methylsulfonylpiperidine
CID 121183065
(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
[(3S)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]methanol
CID 95857163
2-[(3aR,7aS)-1-(2-methoxyethyl)-2-oxo-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 120926914
(4aR,8aS)-1-(2-methoxyethyl)-6-[(2-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275442
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 120949111) is (3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-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-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is COCCN1C(=O)N[C@@H]2CN(Cc3cccn3C)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is ZYLIVRBELIVAEV-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-17-6-3-4-12(17)10-18-7-5-14-13(11-18)16-15(20)19(14)8-9-21-2/h3-4,6,13-14H,5,7-11H2,1-2H3,(H,16,20)/t13-,14+/m1/s1.
What are the key properties of (3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 292.38 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-(2-methoxyethyl)-5-[(1-methylpyrrol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 120949111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).