N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide

C25H28Cl2N4O2 — CID 169148268

IUPACN-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
SMILESCOc1cc2ccnc(Nc3ccc(Cl)c(Cl)c3)c2cc1NC(=O)CCCN1CCCCC1
InChIInChI=1S/C25H28Cl2N4O2/c1-33-23-14-17-9-10-28-25(29-18-7-8-20(26)21(27)15-18)19(17)16-22(23)30-24(32)6-5-13-31-11-3-2-4-12-31/h7-10,14-16H,2-6,11-13H2,1H3,(H,28,29)(H,30,32)
InChIKeyICIUWDZYOFVDSS-UHFFFAOYSA-N
MW487.43 g/mol
LogP6.50
Rot. Bonds8

About N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide

N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide (PubChem CID 169148268) has the molecular formula C25H28Cl2N4O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
PubChem CID169148268
Molecular FormulaC25H28Cl2N4O2
Molecular Weight487.43 g/mol
Exact Mass486.16
IUPAC NameN-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
SMILESCOc1cc2ccnc(Nc3ccc(Cl)c(Cl)c3)c2cc1NC(=O)CCCN1CCCCC1
InChIInChI=1S/C25H28Cl2N4O2/c1-33-23-14-17-9-10-28-25(29-18-7-8-20(26)21(27)15-18)19(17)16-22(23)30-24(32)6-5-13-31-11-3-2-4-12-31/h7-10,14-16H,2-6,11-13H2,1H3,(H,28,29)(H,30,32)
InChIKeyICIUWDZYOFVDSS-UHFFFAOYSA-N
XLogP6.50
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The IUPAC name of N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide (CID 169148268) is N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide is COc1cc2ccnc(Nc3ccc(Cl)c(Cl)c3)c2cc1NC(=O)CCCN1CCCCC1.
What is the InChIKey of N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The InChIKey is ICIUWDZYOFVDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O2/c1-33-23-14-17-9-10-28-25(29-18-7-8-20(26)21(27)15-18)19(17)16-22(23)30-24(32)6-5-13-31-11-3-2-4-12-31/h7-10,14-16H,2-6,11-13H2,1H3,(H,28,29)(H,30,32).
What are the key properties of N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide has a molecular weight of 487.43 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 169148268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).