3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one

C29H31Cl2N3O2 — CID 158342672

IUPAC3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one
SMILESO=C(CCC1CCCN(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2ncccc2c1
InChIInChI=1S/C29H31Cl2N3O2/c30-25-8-6-23(18-26(25)31)29(36)33-15-11-24(12-16-33)34-14-2-3-20(19-34)5-10-28(35)22-7-9-27-21(17-22)4-1-13-32-27/h1,4,6-9,13,17-18,20,24H,2-3,5,10-12,14-16,19H2
InChIKeyHCVKAPJAZUUQFU-UHFFFAOYSA-N
MW524.49 g/mol
LogP6.52
Rot. Bonds6

About 3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one

3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one (PubChem CID 158342672) has the molecular formula C29H31Cl2N3O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is 3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one
PubChem CID158342672
Molecular FormulaC29H31Cl2N3O2
Molecular Weight524.49 g/mol
Exact Mass523.18
IUPAC Name3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one
SMILESO=C(CCC1CCCN(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2ncccc2c1
InChIInChI=1S/C29H31Cl2N3O2/c30-25-8-6-23(18-26(25)31)29(36)33-15-11-24(12-16-33)34-14-2-3-20(19-34)5-10-28(35)22-7-9-27-21(17-22)4-1-13-32-27/h1,4,6-9,13,17-18,20,24H,2-3,5,10-12,14-16,19H2
InChIKeyHCVKAPJAZUUQFU-UHFFFAOYSA-N
XLogP6.52
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one?
The IUPAC name of 3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one (CID 158342672) is 3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one.
What is the SMILES notation for 3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one?
The canonical SMILES for 3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one is O=C(CCC1CCCN(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C1)c1ccc2ncccc2c1.
What is the InChIKey of 3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one?
The InChIKey is HCVKAPJAZUUQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O2/c30-25-8-6-23(18-26(25)31)29(36)33-15-11-24(12-16-33)34-14-2-3-20(19-34)5-10-28(35)22-7-9-27-21(17-22)4-1-13-32-27/h1,4,6-9,13,17-18,20,24H,2-3,5,10-12,14-16,19H2.
What are the key properties of 3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one?
3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one has a molecular weight of 524.49 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one is sourced from PubChem (CID 158342672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).