4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one

C26H29N3O5 — CID 46113337

IUPAC4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
SMILESCCCN1C(=O)c2ccccc2C(C(=O)N2CCN(C(C)=O)CC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N3O5/c1-3-10-29-24(18-8-9-21-22(15-18)34-16-33-21)23(19-6-4-5-7-20(19)25(29)31)26(32)28-13-11-27(12-14-28)17(2)30/h4-9,15,23-24H,3,10-14,16H2,1-2H3
InChIKeySCEQPHREPINNDK-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.80
Rot. Bonds4

About 4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one

4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one (PubChem CID 46113337) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
PubChem CID46113337
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
SMILESCCCN1C(=O)c2ccccc2C(C(=O)N2CCN(C(C)=O)CC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N3O5/c1-3-10-29-24(18-8-9-21-22(15-18)34-16-33-21)23(19-6-4-5-7-20(19)25(29)31)26(32)28-13-11-27(12-14-28)17(2)30/h4-9,15,23-24H,3,10-14,16H2,1-2H3
InChIKeySCEQPHREPINNDK-UHFFFAOYSA-N
XLogP2.80
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one (CID 46113337) is 4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one is CCCN1C(=O)c2ccccc2C(C(=O)N2CCN(C(C)=O)CC2)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is SCEQPHREPINNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-10-29-24(18-8-9-21-22(15-18)34-16-33-21)23(19-6-4-5-7-20(19)25(29)31)26(32)28-13-11-27(12-14-28)17(2)30/h4-9,15,23-24H,3,10-14,16H2,1-2H3.
What are the key properties of 4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one?
4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 463.53 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 46113337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).