[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone

C29H33Cl2N3O3 — CID 11398629

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
SMILESCOc1cc(C(=O)N2CCC(N3CC[C@H](Cc4ccc(Cl)c(Cl)c4)[C@H](CO)C3)CC2)c2ccccc2n1
InChIInChI=1S/C29H33Cl2N3O3/c1-37-28-16-24(23-4-2-3-5-27(23)32-28)29(36)33-12-9-22(10-13-33)34-11-8-20(21(17-34)18-35)14-19-6-7-25(30)26(31)15-19/h2-7,15-16,20-22,35H,8-14,17-18H2,1H3/t20-,21+/m1/s1
InChIKeyVVXVQIZYBUQUKN-RTWAWAEBSA-N
MW542.51 g/mol
LogP5.33
Rot. Bonds6

About [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone (PubChem CID 11398629) has the molecular formula C29H33Cl2N3O3 and a molecular weight of 542.51 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
PubChem CID11398629
Molecular FormulaC29H33Cl2N3O3
Molecular Weight542.51 g/mol
Exact Mass541.19
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone
SMILESCOc1cc(C(=O)N2CCC(N3CC[C@H](Cc4ccc(Cl)c(Cl)c4)[C@H](CO)C3)CC2)c2ccccc2n1
InChIInChI=1S/C29H33Cl2N3O3/c1-37-28-16-24(23-4-2-3-5-27(23)32-28)29(36)33-12-9-22(10-13-33)34-11-8-20(21(17-34)18-35)14-19-6-7-25(30)26(31)15-19/h2-7,15-16,20-22,35H,8-14,17-18H2,1H3/t20-,21+/m1/s1
InChIKeyVVXVQIZYBUQUKN-RTWAWAEBSA-N
XLogP5.33
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-(2-methoxyquinolin-4-yl)methanone?
The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone (CID 11398629) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-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]-(2-methoxyquinolin-4-yl)methanone?
The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone is COc1cc(C(=O)N2CCC(N3CC[C@H](Cc4ccc(Cl)c(Cl)c4)[C@H](CO)C3)CC2)c2ccccc2n1.
What is the InChIKey of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone?
The InChIKey is VVXVQIZYBUQUKN-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H33Cl2N3O3/c1-37-28-16-24(23-4-2-3-5-27(23)32-28)29(36)33-12-9-22(10-13-33)34-11-8-20(21(17-34)18-35)14-19-6-7-25(30)26(31)15-19/h2-7,15-16,20-22,35H,8-14,17-18H2,1H3/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]-(2-methoxyquinolin-4-yl)methanone?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(2-methoxyquinolin-4-yl)methanone has a molecular weight of 542.51 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(2-methoxyquinolin-4-yl)methanone is sourced from PubChem (CID 11398629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).