[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone

C28H31Cl2N3O2 — CID 11214422

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone
SMILESCO[C@@H]1CN(C2CCN(C(=O)c3cccc4cccnc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H31Cl2N3O2/c1-35-26-18-33(13-9-21(26)16-19-7-8-24(29)25(30)17-19)22-10-14-32(15-11-22)28(34)23-6-2-4-20-5-3-12-31-27(20)23/h2-8,12,17,21-22,26H,9-11,13-16,18H2,1H3/t21-,26-/m1/s1
InChIKeyRDSIIPUBKKQZFV-QFQXNSOFSA-N
MW512.48 g/mol
LogP5.73
Rot. Bonds5

About [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone (PubChem CID 11214422) has the molecular formula C28H31Cl2N3O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone.

Molecular Properties

Compound Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone
PubChem CID11214422
Molecular FormulaC28H31Cl2N3O2
Molecular Weight512.48 g/mol
Exact Mass511.18
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone
SMILESCO[C@@H]1CN(C2CCN(C(=O)c3cccc4cccnc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H31Cl2N3O2/c1-35-26-18-33(13-9-21(26)16-19-7-8-24(29)25(30)17-19)22-10-14-32(15-11-22)28(34)23-6-2-4-20-5-3-12-31-27(20)23/h2-8,12,17,21-22,26H,9-11,13-16,18H2,1H3/t21-,26-/m1/s1
InChIKeyRDSIIPUBKKQZFV-QFQXNSOFSA-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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Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone?
The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone (CID 11214422) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone.
What is the SMILES notation for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone?
The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone is CO[C@@H]1CN(C2CCN(C(=O)c3cccc4cccnc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone?
The InChIKey is RDSIIPUBKKQZFV-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2/c1-35-26-18-33(13-9-21(26)16-19-7-8-24(29)25(30)17-19)22-10-14-32(15-11-22)28(34)23-6-2-4-20-5-3-12-31-27(20)23/h2-8,12,17,21-22,26H,9-11,13-16,18H2,1H3/t21-,26-/m1/s1.
What are the key properties of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-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,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone is sourced from PubChem (CID 11214422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).