[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone

C29H32Cl2FN3O2 — CID 11272745

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone
SMILESCc1cnc2ccc(F)cc2c1C(=O)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C29H32Cl2FN3O2/c1-18-15-33-27-5-3-22(32)14-24(27)28(18)29(37)34-10-7-23(8-11-34)35-9-6-20(21(16-35)17-36)12-19-2-4-25(30)26(31)13-19/h2-5,13-15,20-21,23,36H,6-12,16-17H2,1H3/t20-,21+/m1/s1
InChIKeyUNWUGAVUEKGXJI-RTWAWAEBSA-N
MW544.50 g/mol
LogP5.77
Rot. Bonds5

About [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone (PubChem CID 11272745) has the molecular formula C29H32Cl2FN3O2 and a molecular weight of 544.50 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone
PubChem CID11272745
Molecular FormulaC29H32Cl2FN3O2
Molecular Weight544.50 g/mol
Exact Mass543.19
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone
SMILESCc1cnc2ccc(F)cc2c1C(=O)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C29H32Cl2FN3O2/c1-18-15-33-27-5-3-22(32)14-24(27)28(18)29(37)34-10-7-23(8-11-34)35-9-6-20(21(16-35)17-36)12-19-2-4-25(30)26(31)13-19/h2-5,13-15,20-21,23,36H,6-12,16-17H2,1H3/t20-,21+/m1/s1
InChIKeyUNWUGAVUEKGXJI-RTWAWAEBSA-N
XLogP5.77
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone?
The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone (CID 11272745) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone.
What is the SMILES notation for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone?
The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone is Cc1cnc2ccc(F)cc2c1C(=O)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.
What is the InChIKey of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone?
The InChIKey is UNWUGAVUEKGXJI-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H32Cl2FN3O2/c1-18-15-33-27-5-3-22(32)14-24(27)28(18)29(37)34-10-7-23(8-11-34)35-9-6-20(21(16-35)17-36)12-19-2-4-25(30)26(31)13-19/h2-5,13-15,20-21,23,36H,6-12,16-17H2,1H3/t20-,21+/m1/s1.
What are the key properties of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone has a molecular weight of 544.50 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 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-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoro-3-methylquinolin-4-yl)methanone is sourced from PubChem (CID 11272745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).