(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

C16H25N5O3 — CID 139018573

IUPAC(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
SMILESCOCCN1C(=O)N[C@H]2CN(C(=O)C(C)c3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C16H25N5O3/c1-11(12-8-17-19(2)9-12)15(22)20-5-4-14-13(10-20)18-16(23)21(14)6-7-24-3/h8-9,11,13-14H,4-7,10H2,1-3H3,(H,18,23)/t11?,13-,14+/m0/s1
InChIKeyVTJVDUFWSOAVEV-SBKAZOPESA-N
MW335.41 g/mol
LogP0.16
Rot. Bonds5

About (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

(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 (PubChem CID 139018573) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139018573
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(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
SMILESCOCCN1C(=O)N[C@H]2CN(C(=O)C(C)c3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C16H25N5O3/c1-11(12-8-17-19(2)9-12)15(22)20-5-4-14-13(10-20)18-16(23)21(14)6-7-24-3/h8-9,11,13-14H,4-7,10H2,1-3H3,(H,18,23)/t11?,13-,14+/m0/s1
InChIKeyVTJVDUFWSOAVEV-SBKAZOPESA-N
XLogP0.16
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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
3-(2-methoxyethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 90039232
2-fluoro-3-methyl-N-[1-[2-(1-methylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]benzamide
CID 155958350
(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
(2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 136580853
2-(4-methoxybutan-2-ylamino)-2-(1-methylpyrazol-4-yl)ethanol
CID 115896723
2-methoxy-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 110470530
5-(2-methoxyethyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 170032308
2-amino-1-(4-methylpiperidin-1-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 115289498
4-methoxy-3-[1-(1-methylpyrazol-4-yl)ethylamino]butan-1-ol
CID 115722605
(3S)-1-[2-amino-2-(1-methylpyrazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 115291008
2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 107220716

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C(=O)N[C@H]2CN(C(=O)C(C)c3cnn(C)c3)CC[C@H]21.
What is the InChIKey of (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?
The InChIKey is VTJVDUFWSOAVEV-SBKAZOPESA-N. The full InChI is InChI=1S/C16H25N5O3/c1-11(12-8-17-19(2)9-12)15(22)20-5-4-14-13(10-20)18-16(23)21(14)6-7-24-3/h8-9,11,13-14H,4-7,10H2,1-3H3,(H,18,23)/t11?,13-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 335.41 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139018573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).