methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate

C26H38N2O3 — CID 162272043

IUPACmethyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2C1NC(=O)C(C)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H38N2O3/c1-18(28-14-12-20(13-15-28)16-19-8-4-3-5-9-19)25(29)27-24-22-11-7-6-10-21(22)17-23(24)26(30)31-2/h3-5,8-9,18,20-24H,6-7,10-17H2,1-2H3,(H,27,29)
InChIKeyKQSOWQBXEFKLJP-UHFFFAOYSA-N
MW426.60 g/mol
LogP3.81
Rot. Bonds6

About methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate

methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate (PubChem CID 162272043) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
PubChem CID162272043
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Namemethyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2C1NC(=O)C(C)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H38N2O3/c1-18(28-14-12-20(13-15-28)16-19-8-4-3-5-9-19)25(29)27-24-22-11-7-6-10-21(22)17-23(24)26(30)31-2/h3-5,8-9,18,20-24H,6-7,10-17H2,1-2H3,(H,27,29)
InChIKeyKQSOWQBXEFKLJP-UHFFFAOYSA-N
XLogP3.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate with MolForge

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-(5-hydroxy-2-adamantyl)propanamide
CID 11603631
2-(4-benzylpiperidin-1-yl)-N-[(3S,4S)-4-methoxyoxolan-3-yl]propanamide
CID 146081478
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
(2S)-2-(4-benzylpiperidin-1-yl)-N-ethylpropanamide
CID 93328769
methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
CID 162272059
2-(4-benzylpiperidin-1-yl)-N-(2-methylpiperidin-4-yl)propanamide
CID 120599103
N-[2-(aminomethyl)cyclopentyl]-2-(4-benzylpiperidin-1-yl)propanamide
CID 119602815
N-(2-aminoethyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119383721
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
2-(4-benzylpiperidin-1-yl)-N-[2-(methylamino)ethyl]propanamide;dihydrochloride
CID 119502046
1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
CID 13345092
(2S)-2-(4-benzylpiperidin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9430598

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The IUPAC name of methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate (CID 162272043) is methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate is COC(=O)C1CC2CCCCC2C1NC(=O)C(C)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The InChIKey is KQSOWQBXEFKLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-18(28-14-12-20(13-15-28)16-19-8-4-3-5-9-19)25(29)27-24-22-11-7-6-10-21(22)17-23(24)26(30)31-2/h3-5,8-9,18,20-24H,6-7,10-17H2,1-2H3,(H,27,29).
What are the key properties of methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 162272043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).