benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate

C22H27N3O3 — CID 134414344

IUPACbenzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc(N2CCN3CC(CO)CCC3C2)nc1
InChIInChI=1S/C22H27N3O3/c26-15-18-6-8-20-14-25(11-10-24(20)13-18)21-9-7-19(12-23-21)22(27)28-16-17-4-2-1-3-5-17/h1-5,7,9,12,18,20,26H,6,8,10-11,13-16H2
InChIKeyLBBHHTRCQQVUOS-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.33
Rot. Bonds5

About benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate

benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate (PubChem CID 134414344) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate
PubChem CID134414344
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namebenzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc(N2CCN3CC(CO)CCC3C2)nc1
InChIInChI=1S/C22H27N3O3/c26-15-18-6-8-20-14-25(11-10-24(20)13-18)21-9-7-19(12-23-21)22(27)28-16-17-4-2-1-3-5-17/h1-5,7,9,12,18,20,26H,6,8,10-11,13-16H2
InChIKeyLBBHHTRCQQVUOS-UHFFFAOYSA-N
XLogP2.33
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-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

ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxylic acid
CID 79935281
methyl 6-[4-(4-ethylcyclohexyl)piperazin-1-yl]pyridine-3-carboxylate
CID 22492996
benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 16663009
ethyl 6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 115657940
N-(2-aminophenyl)-6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxamide
CID 16662758
benzyl 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]benzoate
CID 101373443
N'-hydroxy-6-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboximidamide
CID 43590323
[4-(2-cyanophenyl)phenyl]methyl 6-morpholin-4-ylpyridine-3-carboxylate
CID 30292906
benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate
CID 134413903
6-[3-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 107227673
tert-butyl 6-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 66757137

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?
The IUPAC name of benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate (CID 134414344) is benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate is O=C(OCc1ccccc1)c1ccc(N2CCN3CC(CO)CCC3C2)nc1.
What is the InChIKey of benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?
The InChIKey is LBBHHTRCQQVUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-15-18-6-8-20-14-25(11-10-24(20)13-18)21-9-7-19(12-23-21)22(27)28-16-17-4-2-1-3-5-17/h1-5,7,9,12,18,20,26H,6,8,10-11,13-16H2.
What are the key properties of benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?
benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[7-(hydroxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134414344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).