3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one

C29H34Cl2N2O — CID 161119372

IUPAC3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one
SMILESO=C(CCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2c(c1)C=CC2
InChIInChI=1S/C29H34Cl2N2O/c30-27-10-6-22(17-28(27)31)19-32-15-12-26(13-16-32)33-14-2-3-21(20-33)7-11-29(34)25-9-8-23-4-1-5-24(23)18-25/h1,5-6,8-10,17-18,21,26H,2-4,7,11-16,19-20H2
InChIKeyHEPSNXYGABDMND-UHFFFAOYSA-N
MW497.51 g/mol
LogP6.90
Rot. Bonds7

About 3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one

3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one (PubChem CID 161119372) has the molecular formula C29H34Cl2N2O and a molecular weight of 497.51 g/mol. Its IUPAC name is 3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one
PubChem CID161119372
Molecular FormulaC29H34Cl2N2O
Molecular Weight497.51 g/mol
Exact Mass496.20
IUPAC Name3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one
SMILESO=C(CCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2c(c1)C=CC2
InChIInChI=1S/C29H34Cl2N2O/c30-27-10-6-22(17-28(27)31)19-32-15-12-26(13-16-32)33-14-2-3-21(20-33)7-11-29(34)25-9-8-23-4-1-5-24(23)18-25/h1,5-6,8-10,17-18,21,26H,2-4,7,11-16,19-20H2
InChIKeyHEPSNXYGABDMND-UHFFFAOYSA-N
XLogP6.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[1-(cyclohexylmethyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;bis(3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one);N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]-2-methoxybenzamide;molecular hydrogen
CID 161119371
3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one
CID 158342672
1-(3,4-dichlorophenyl)-3-[4-[3-(3-oxo-3-quinolin-6-ylpropyl)piperidin-1-yl]piperidin-1-yl]urea
CID 158879085
2-chloro-N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]benzamide;3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;3-[1-[1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;N-[[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]methyl]naphthalene-1-carboxamide;3-[1-[1-[(2,5-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one;molecular hydrogen
CID 158342671
1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 19108439
2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]ethanol
CID 10637061
3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid
CID 81155931
1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
CID 18620643
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18621089
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
1-[(3,4-dichlorophenyl)methyl]-4-propylpiperidine
CID 144996291
[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 129367742

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one?
The IUPAC name of 3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one (CID 161119372) is 3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one.
What is the SMILES notation for 3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one?
The canonical SMILES for 3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one is O=C(CCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2c(c1)C=CC2.
What is the InChIKey of 3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one?
The InChIKey is HEPSNXYGABDMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O/c30-27-10-6-22(17-28(27)31)19-32-15-12-26(13-16-32)33-14-2-3-21(20-33)7-11-29(34)25-9-8-23-4-1-5-24(23)18-25/h1,5-6,8-10,17-18,21,26H,2-4,7,11-16,19-20H2.
What are the key properties of 3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one?
3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one has a molecular weight of 497.51 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperidin-3-yl]-1-(1H-inden-5-yl)propan-1-one is sourced from PubChem (CID 161119372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).