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

C28H31Cl2N3O2 — CID 90941203

IUPAC[4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
SMILESO=C(c1ccc2ncccc2c1)N1CCC(N2CC[C@@H](Cc3ccc(Cl)c(Cl)c3)[C@@H](CO)C2)CC1
InChIInChI=1S/C28H31Cl2N3O2/c29-25-5-3-19(15-26(25)30)14-20-7-11-33(17-23(20)18-34)24-8-12-32(13-9-24)28(35)22-4-6-27-21(16-22)2-1-10-31-27/h1-6,10,15-16,20,23-24,34H,7-9,11-14,17-18H2/t20-,23+/m0/s1
InChIKeyBKSRLDUBSLBPQQ-NZQKXSOJSA-N
MW512.48 g/mol
LogP5.32
Rot. Bonds5

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

[4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone (PubChem CID 90941203) has the molecular formula C28H31Cl2N3O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is [4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
PubChem CID90941203
Molecular FormulaC28H31Cl2N3O2
Molecular Weight512.48 g/mol
Exact Mass511.18
IUPAC Name[4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
SMILESO=C(c1ccc2ncccc2c1)N1CCC(N2CC[C@@H](Cc3ccc(Cl)c(Cl)c3)[C@@H](CO)C2)CC1
InChIInChI=1S/C28H31Cl2N3O2/c29-25-5-3-19(15-26(25)30)14-20-7-11-33(17-23(20)18-34)24-8-12-32(13-9-24)28(35)22-4-6-27-21(16-22)2-1-10-31-27/h1-6,10,15-16,20,23-24,34H,7-9,11-14,17-18H2/t20-,23+/m0/s1
InChIKeyBKSRLDUBSLBPQQ-NZQKXSOJSA-N
XLogP5.32
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone?
The IUPAC name of [4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone (CID 90941203) is [4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone is O=C(c1ccc2ncccc2c1)N1CCC(N2CC[C@@H](Cc3ccc(Cl)c(Cl)c3)[C@@H](CO)C2)CC1.
What is the InChIKey of [4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone?
The InChIKey is BKSRLDUBSLBPQQ-NZQKXSOJSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2/c29-25-5-3-19(15-26(25)30)14-20-7-11-33(17-23(20)18-34)24-8-12-32(13-9-24)28(35)22-4-6-27-21(16-22)2-1-10-31-27/h1-6,10,15-16,20,23-24,34H,7-9,11-14,17-18H2/t20-,23+/m0/s1.
What are the key properties of [4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone?
[4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone has a molecular weight of 512.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,4R)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 90941203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).