4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide

C30H33Cl2N3O2 — CID 44528882

IUPAC4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
SMILESCOc1cccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)cc3)CC1)C2
InChIInChI=1S/C30H33Cl2N3O2/c1-37-28-7-2-4-23-20-35(17-14-25(23)28)19-18-34-15-12-24(13-16-34)33-30(36)22-10-8-21(9-11-22)26-5-3-6-27(31)29(26)32/h2-11,24H,12-20H2,1H3,(H,33,36)
InChIKeyPKZYJGNKGPOSAE-UHFFFAOYSA-N
MW538.52 g/mol
LogP5.92
Rot. Bonds7

About 4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide

4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 44528882) has the molecular formula C30H33Cl2N3O2 and a molecular weight of 538.52 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID44528882
Molecular FormulaC30H33Cl2N3O2
Molecular Weight538.52 g/mol
Exact Mass537.19
IUPAC Name4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
SMILESCOc1cccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)cc3)CC1)C2
InChIInChI=1S/C30H33Cl2N3O2/c1-37-28-7-2-4-23-20-35(17-14-25(23)28)19-18-34-15-12-24(13-16-34)33-30(36)22-10-8-21(9-11-22)26-5-3-6-27(31)29(26)32/h2-11,24H,12-20H2,1H3,(H,33,36)
InChIKeyPKZYJGNKGPOSAE-UHFFFAOYSA-N
XLogP5.92
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-(2-methoxyphenyl)benzoyl]amino]piperidin-1-yl]acetic acid
CID 91777421
4-fluoro-N-[1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134800444
tert-butyl N-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
CID 110456851
N-[1-[2-(2,6-dichlorophenoxy)ethyl]piperidin-4-yl]benzamide
CID 33104635
N-[1-(2-hydroxyethyl)piperidin-4-yl]-5-(4-methoxy-3-methylphenyl)naphthalene-2-carboxamide
CID 175640483
N-[[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 145042994
N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 2810689
N-[1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 134803410
4-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide
CID 34797820
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenylbenzamide
CID 52820081
N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 134802964
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide (CID 44528882) is 4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide is COc1cccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)cc3)CC1)C2.
What is the InChIKey of 4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
The InChIKey is PKZYJGNKGPOSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O2/c1-37-28-7-2-4-23-20-35(17-14-25(23)28)19-18-34-15-12-24(13-16-34)33-30(36)22-10-8-21(9-11-22)26-5-3-6-27(31)29(26)32/h2-11,24H,12-20H2,1H3,(H,33,36).
What are the key properties of 4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 538.52 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-N-[1-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 44528882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).