4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one

C26H27Cl2N3O3 — CID 22397445

IUPAC4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1c[nH]c(=O)c2ccccc12)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C26H27Cl2N3O3/c27-23-6-5-19(15-24(23)28)34-18-9-13-30(14-10-18)17-7-11-31(12-8-17)26(33)22-16-29-25(32)21-4-2-1-3-20(21)22/h1-6,15-18H,7-14H2,(H,29,32)
InChIKeyCCJZAFYMSHLKFH-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.98
Rot. Bonds4

About 4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one

4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 22397445) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID22397445
Molecular FormulaC26H27Cl2N3O3
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1c[nH]c(=O)c2ccccc12)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C26H27Cl2N3O3/c27-23-6-5-19(15-24(23)28)34-18-9-13-30(14-10-18)17-7-11-31(12-8-17)26(33)22-16-29-25(32)21-4-2-1-3-20(21)22/h1-6,15-18H,7-14H2,(H,29,32)
InChIKeyCCJZAFYMSHLKFH-UHFFFAOYSA-N
XLogP4.98
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one (CID 22397445) is 4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one is O=C(c1c[nH]c(=O)c2ccccc12)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is CCJZAFYMSHLKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c27-23-6-5-19(15-24(23)28)34-18-9-13-30(14-10-18)17-7-11-31(12-8-17)26(33)22-16-29-25(32)21-4-2-1-3-20(21)22/h1-6,15-18H,7-14H2,(H,29,32).
What are the key properties of 4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one?
4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 500.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 22397445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).