3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide

C22H20Cl3N3O — CID 56672409

IUPAC3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C22H20Cl3N3O/c23-18-4-3-14(10-19(18)24)21(13-5-7-26-8-6-13)28-22(29)15-1-2-16-12-27-20(25)11-17(16)9-15/h1-4,9-13,21,26H,5-8H2,(H,28,29)
InChIKeyUVUBWDHJWHNJKU-UHFFFAOYSA-N
MW448.78 g/mol
LogP5.67
Rot. Bonds4

About 3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide

3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide (PubChem CID 56672409) has the molecular formula C22H20Cl3N3O and a molecular weight of 448.78 g/mol. Its IUPAC name is 3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
PubChem CID56672409
Molecular FormulaC22H20Cl3N3O
Molecular Weight448.78 g/mol
Exact Mass447.07
IUPAC Name3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C22H20Cl3N3O/c23-18-4-3-14(10-19(18)24)21(13-5-7-26-8-6-13)28-22(29)15-1-2-16-12-27-20(25)11-17(16)9-15/h1-4,9-13,21,26H,5-8H2,(H,28,29)
InChIKeyUVUBWDHJWHNJKU-UHFFFAOYSA-N
XLogP5.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-azetidin-3-yl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide
CID 56658684
N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2H-benzotriazole-5-carboxamide
CID 41198922
N-[cyclopropyl(phenyl)methyl]-1H-indazole-6-carboxamide
CID 167970891
4-[(3,4-dichlorophenyl)-fluoromethyl]piperidine
CID 112563633
N-(1-piperidin-4-ylethyl)naphthalene-2-carboxamide
CID 43523229
N-[(4-chlorophenyl)-cyclopropylmethyl]piperidine-4-carboxamide;hydrochloride
CID 119271202
6-(3,4-dichlorophenyl)-N-(1-piperidin-4-ylethyl)pyrimidine-4-carboxamide
CID 71292443
2-(3,4-dichlorophenyl)-N,N-dimethyl-2-piperidin-4-ylacetamide;hydrochloride
CID 71727884
5-bromo-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]pyridine-3-carboxamide
CID 41155829
(R)-(3,4-dichlorophenyl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314201
ethyl 2-(7-chloro-1,6-naphthyridin-2-yl)-2-piperidin-4-ylacetate
CID 156719479
N-[1-(3,4-dichlorophenyl)ethyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 119686006

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The IUPAC name of 3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide (CID 56672409) is 3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The canonical SMILES for 3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide is O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnc(Cl)cc2c1.
What is the InChIKey of 3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The InChIKey is UVUBWDHJWHNJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O/c23-18-4-3-14(10-19(18)24)21(13-5-7-26-8-6-13)28-22(29)15-1-2-16-12-27-20(25)11-17(16)9-15/h1-4,9-13,21,26H,5-8H2,(H,28,29).
What are the key properties of 3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide has a molecular weight of 448.78 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 56672409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).