[4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone

C28H31Cl2N3O2 — CID 129118147

IUPAC[4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
SMILESCO[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H31Cl2N3O2/c1-35-27-18-33(12-8-21(27)15-19-4-6-24(29)25(30)16-19)23-9-13-32(14-10-23)28(34)22-5-7-26-20(17-22)3-2-11-31-26/h2-7,11,16-17,21,23,27H,8-10,12-15,18H2,1H3/t21-,27+/m0/s1
InChIKeyOTRJGARPBIJRKG-KDYSTLNUSA-N
MW512.48 g/mol
LogP5.73
Rot. Bonds5

About [4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone

[4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone (PubChem CID 129118147) has the molecular formula C28H31Cl2N3O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is [4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
PubChem CID129118147
Molecular FormulaC28H31Cl2N3O2
Molecular Weight512.48 g/mol
Exact Mass511.18
IUPAC Name[4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
SMILESCO[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H31Cl2N3O2/c1-35-27-18-33(12-8-21(27)15-19-4-6-24(29)25(30)16-19)23-9-13-32(14-10-23)28(34)22-5-7-26-20(17-22)3-2-11-31-26/h2-7,11,16-17,21,23,27H,8-10,12-15,18H2,1H3/t21-,27+/m0/s1
InChIKeyOTRJGARPBIJRKG-KDYSTLNUSA-N
XLogP5.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-[(3,4-dichlorophenyl)methyl]-3,3-dimethylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 59265721
(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxy-1-piperidin-4-ylpiperidine
CID 70898972
3-[1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]piperidin-3-yl]-1-quinolin-6-ylpropan-1-one
CID 158342672
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone
CID 59265862
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
CID 59265723
1-[4-[(3R,4S)-4-[(4-fluorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]ethanone
CID 155992946
methyl 1-(quinoline-6-carbonyl)pyrrolidine-3-carboxylate
CID 78988205
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 70711968
[4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone
CID 59265814
[4-(cyclopropylmethylamino)piperidin-1-yl]-quinolin-6-ylmethanone
CID 119624681
[4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 106839347
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone
CID 59265858

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone?
The IUPAC name of [4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone (CID 129118147) is [4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone is CO[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@H]1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone?
The InChIKey is OTRJGARPBIJRKG-KDYSTLNUSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2/c1-35-27-18-33(12-8-21(27)15-19-4-6-24(29)25(30)16-19)23-9-13-32(14-10-23)28(34)22-5-7-26-20(17-22)3-2-11-31-26/h2-7,11,16-17,21,23,27H,8-10,12-15,18H2,1H3/t21-,27+/m0/s1.
What are the key properties of [4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone?
[4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone has a molecular weight of 512.48 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4R)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 129118147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).