methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

C16H28N4O3 — CID 163136708

IUPACmethyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2NCN(C)C2CN1C1CCN(C(C)=O)CC1
InChIInChI=1S/C16H28N4O3/c1-11(21)19-6-4-12(5-7-19)20-9-15-13(17-10-18(15)2)8-14(20)16(22)23-3/h12-15,17H,4-10H2,1-3H3/t13?,14-,15?/m0/s1
InChIKeyCBYXFJNRXSFAAI-SLTAFYQDSA-N
MW324.43 g/mol
LogP-0.53
Rot. Bonds2

About methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate

methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 163136708) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID163136708
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Namemethyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2NCN(C)C2CN1C1CCN(C(C)=O)CC1
InChIInChI=1S/C16H28N4O3/c1-11(21)19-6-4-12(5-7-19)20-9-15-13(17-10-18(15)2)8-14(20)16(22)23-3/h12-15,17H,4-10H2,1-3H3/t13?,14-,15?/m0/s1
InChIKeyCBYXFJNRXSFAAI-SLTAFYQDSA-N
XLogP-0.53
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methyl-5-(thiolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163158989
methyl (6S)-5-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163122010
methyl 1-acetyl-3-methylpiperidine-4-carboxylate
CID 175131976
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate
CID 141357307
dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
CID 58854681
methyl 4-methyl-1,4-diazepane-5-carboxylate
CID 174500451
methyl 1-methyl-5-oxopiperidine-2-carboxylate
CID 131405839
methyl (2S,4R)-1-cyclooctyl-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42274992
methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate
CID 67858492

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate (CID 163136708) is methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1CC2NCN(C)C2CN1C1CCN(C(C)=O)CC1.
What is the InChIKey of methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is CBYXFJNRXSFAAI-SLTAFYQDSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-11(21)19-6-4-12(5-7-19)20-9-15-13(17-10-18(15)2)8-14(20)16(22)23-3/h12-15,17H,4-10H2,1-3H3/t13?,14-,15?/m0/s1.
What are the key properties of methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 324.43 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-(1-acetylpiperidin-4-yl)-3-methyl-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 163136708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).