N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

C23H37Cl2N3O2 — CID 119865523

IUPACN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCOc1ccc(CN2CCC(CNC(=O)C3CC4CCCCC4N3)CC2)cc1.Cl.Cl
InChIInChI=1S/C23H35N3O2.2ClH/c1-28-20-8-6-18(7-9-20)16-26-12-10-17(11-13-26)15-24-23(27)22-14-19-4-2-3-5-21(19)25-22;;/h6-9,17,19,21-22,25H,2-5,10-16H2,1H3,(H,24,27);2*1H
InChIKeyOYLTZMDOCSQORI-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.79
Rot. Bonds6

About N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 119865523) has the molecular formula C23H37Cl2N3O2 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119865523
Molecular FormulaC23H37Cl2N3O2
Molecular Weight458.47 g/mol
Exact Mass457.23
IUPAC NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCOc1ccc(CN2CCC(CNC(=O)C3CC4CCCCC4N3)CC2)cc1.Cl.Cl
InChIInChI=1S/C23H35N3O2.2ClH/c1-28-20-8-6-18(7-9-20)16-26-12-10-17(11-13-26)15-24-23(27)22-14-19-4-2-3-5-21(19)25-22;;/h6-9,17,19,21-22,25H,2-5,10-16H2,1H3,(H,24,27);2*1H
InChIKeyOYLTZMDOCSQORI-UHFFFAOYSA-N
XLogP3.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119864183
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119836209
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119876083
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]pyrrolidine-3-carboxamide
CID 119865560
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119829763
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4-methylmorpholine-2-carboxamide
CID 154779710
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-[(2S)-1-methoxypropan-2-yl]urea
CID 95041527
N-[(2,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119278469
N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119847897
4-(methoxymethyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]piperidine-4-carboxamide
CID 120645450
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (CID 119865523) is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is COc1ccc(CN2CCC(CNC(=O)C3CC4CCCCC4N3)CC2)cc1.Cl.Cl.
What is the InChIKey of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is OYLTZMDOCSQORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2.2ClH/c1-28-20-8-6-18(7-9-20)16-26-12-10-17(11-13-26)15-24-23(27)22-14-19-4-2-3-5-21(19)25-22;;/h6-9,17,19,21-22,25H,2-5,10-16H2,1H3,(H,24,27);2*1H.
What are the key properties of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 458.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119865523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).