N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide

C23H23Cl2N3O2 — CID 56672408

IUPACN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2cnccc2cc1C(=O)NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIInChI=1S/C23H23Cl2N3O2/c1-30-21-12-17-13-27-9-6-15(17)10-18(21)23(29)28-22(14-4-7-26-8-5-14)16-2-3-19(24)20(25)11-16/h2-3,6,9-14,22,26H,4-5,7-8H2,1H3,(H,28,29)
InChIKeyMJONRYHHUGUWTD-UHFFFAOYSA-N
MW444.36 g/mol
LogP5.02
Rot. Bonds5

About N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide

N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 56672408) has the molecular formula C23H23Cl2N3O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide
PubChem CID56672408
Molecular FormulaC23H23Cl2N3O2
Molecular Weight444.36 g/mol
Exact Mass443.12
IUPAC NameN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2cnccc2cc1C(=O)NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIInChI=1S/C23H23Cl2N3O2/c1-30-21-12-17-13-27-9-6-15(17)10-18(21)23(29)28-22(14-4-7-26-8-5-14)16-2-3-19(24)20(25)11-16/h2-3,6,9-14,22,26H,4-5,7-8H2,1H3,(H,28,29)
InChIKeyMJONRYHHUGUWTD-UHFFFAOYSA-N
XLogP5.02
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide (CID 56672408) is N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide is COc1cc2cnccc2cc1C(=O)NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is MJONRYHHUGUWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2/c1-30-21-12-17-13-27-9-6-15(17)10-18(21)23(29)28-22(14-4-7-26-8-5-14)16-2-3-19(24)20(25)11-16/h2-3,6,9-14,22,26H,4-5,7-8H2,1H3,(H,28,29).
What are the key properties of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide?
N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 444.36 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 56672408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).