[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone

C28H29Cl4N3O2 — CID 59265858

IUPAC[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone
SMILESO=C(c1c(Cl)ccc2cc(Cl)cnc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C28H29Cl4N3O2/c29-21-13-19-2-4-24(31)26(27(19)33-14-21)28(37)34-9-6-22(7-10-34)35-8-5-18(20(15-35)16-36)11-17-1-3-23(30)25(32)12-17/h1-4,12-14,18,20,22,36H,5-11,15-16H2/t18?,20-/m0/s1
InChIKeyJIELMKYTFMZZEH-IJHRGXPZSA-N
MW581.37 g/mol
LogP6.63
Rot. Bonds5

About [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone

[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone (PubChem CID 59265858) has the molecular formula C28H29Cl4N3O2 and a molecular weight of 581.37 g/mol. Its IUPAC name is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone.

Molecular Properties

Compound Name[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone
PubChem CID59265858
Molecular FormulaC28H29Cl4N3O2
Molecular Weight581.37 g/mol
Exact Mass579.10
IUPAC Name[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone
SMILESO=C(c1c(Cl)ccc2cc(Cl)cnc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C28H29Cl4N3O2/c29-21-13-19-2-4-24(31)26(27(19)33-14-21)28(37)34-9-6-22(7-10-34)35-8-5-18(20(15-35)16-36)11-17-1-3-23(30)25(32)12-17/h1-4,12-14,18,20,22,36H,5-11,15-16H2/t18?,20-/m0/s1
InChIKeyJIELMKYTFMZZEH-IJHRGXPZSA-N
XLogP6.63
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.37
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone?
The IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone (CID 59265858) is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone.
What is the SMILES notation for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone?
The canonical SMILES for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone is O=C(c1c(Cl)ccc2cc(Cl)cnc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.
What is the InChIKey of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone?
The InChIKey is JIELMKYTFMZZEH-IJHRGXPZSA-N. The full InChI is InChI=1S/C28H29Cl4N3O2/c29-21-13-19-2-4-24(31)26(27(19)33-14-21)28(37)34-9-6-22(7-10-34)35-8-5-18(20(15-35)16-36)11-17-1-3-23(30)25(32)12-17/h1-4,12-14,18,20,22,36H,5-11,15-16H2/t18?,20-/m0/s1.
What are the key properties of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone?
[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone has a molecular weight of 581.37 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3,7-dichloroquinolin-8-yl)methanone is sourced from PubChem (CID 59265858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).