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

C29H33Cl2N3O2 — CID 11237811

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone
SMILESCc1cnc2ccccc2c1C(=O)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C29H33Cl2N3O2/c1-19-16-32-27-5-3-2-4-24(27)28(19)29(36)33-12-9-23(10-13-33)34-11-8-21(22(17-34)18-35)14-20-6-7-25(30)26(31)15-20/h2-7,15-16,21-23,35H,8-14,17-18H2,1H3/t21-,22+/m1/s1
InChIKeyLUVFCAQGBSFEHN-YADHBBJMSA-N
MW526.51 g/mol
LogP5.63
Rot. Bonds5

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

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone (PubChem CID 11237811) has the molecular formula C29H33Cl2N3O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(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]-(3-methylquinolin-4-yl)methanone
PubChem CID11237811
Molecular FormulaC29H33Cl2N3O2
Molecular Weight526.51 g/mol
Exact Mass525.19
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone
SMILESCc1cnc2ccccc2c1C(=O)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C29H33Cl2N3O2/c1-19-16-32-27-5-3-2-4-24(27)28(19)29(36)33-12-9-23(10-13-33)34-11-8-21(22(17-34)18-35)14-20-6-7-25(30)26(31)15-20/h2-7,15-16,21-23,35H,8-14,17-18H2,1H3/t21-,22+/m1/s1
InChIKeyLUVFCAQGBSFEHN-YADHBBJMSA-N
XLogP5.63
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
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-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(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]-(3-methylquinolin-4-yl)methanone (CID 11237811) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(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]-(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]-(3-methylquinolin-4-yl)methanone is Cc1cnc2ccccc2c1C(=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]-(3-methylquinolin-4-yl)methanone?
The InChIKey is LUVFCAQGBSFEHN-YADHBBJMSA-N. The full InChI is InChI=1S/C29H33Cl2N3O2/c1-19-16-32-27-5-3-2-4-24(27)28(19)29(36)33-12-9-23(10-13-33)34-11-8-21(22(17-34)18-35)14-20-6-7-25(30)26(31)15-20/h2-7,15-16,21-23,35H,8-14,17-18H2,1H3/t21-,22+/m1/s1.
What are the key properties of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone has a molecular weight of 526.51 g/mol, XLogP of 5.63, 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]-(3-methylquinolin-4-yl)methanone is sourced from PubChem (CID 11237811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).