2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one

C26H26N4O4 — CID 5307856

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one
SMILESCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIInChI=1S/C26H26N4O4/c1-27-21(14-19-24(27)18-5-3-4-6-20(18)28(2)25(19)31)26(32)30-11-9-29(10-12-30)15-17-7-8-22-23(13-17)34-16-33-22/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyNGDPXEHUKKXCFE-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.72
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one (PubChem CID 5307856) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one
PubChem CID5307856
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one
SMILESCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIInChI=1S/C26H26N4O4/c1-27-21(14-19-24(27)18-5-3-4-6-20(18)28(2)25(19)31)26(32)30-11-9-29(10-12-30)15-17-7-8-22-23(13-17)34-16-33-22/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyNGDPXEHUKKXCFE-UHFFFAOYSA-N
XLogP2.72
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one (CID 5307856) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one is Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(=O)n(C)c3ccccc3c21.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one?
The InChIKey is NGDPXEHUKKXCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-27-21(14-19-24(27)18-5-3-4-6-20(18)28(2)25(19)31)26(32)30-11-9-29(10-12-30)15-17-7-8-22-23(13-17)34-16-33-22/h3-8,13-14H,9-12,15-16H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one has a molecular weight of 458.52 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one is sourced from PubChem (CID 5307856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).