N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide

C34H28N6O4 — CID 46228772

IUPACN-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide
SMILESCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C34H28N6O4/c1-20(41)35-27-18-29(42)23-11-12-26(37-31(23)33(27)43)32-30-24(22-9-5-6-10-25(22)36-30)17-28(38-32)34(44)40-15-13-39(14-16-40)19-21-7-3-2-4-8-21/h2-12,17-18,36H,13-16,19H2,1H3,(H,35,41)
InChIKeyKZZJGQHANGCMOL-UHFFFAOYSA-N
MW584.64 g/mol
LogP4.14
Rot. Bonds5

About N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide

N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide (PubChem CID 46228772) has the molecular formula C34H28N6O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide
PubChem CID46228772
Molecular FormulaC34H28N6O4
Molecular Weight584.64 g/mol
Exact Mass584.22
IUPAC NameN-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide
SMILESCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C34H28N6O4/c1-20(41)35-27-18-29(42)23-11-12-26(37-31(23)33(27)43)32-30-24(22-9-5-6-10-25(22)36-30)17-28(38-32)34(44)40-15-13-39(14-16-40)19-21-7-3-2-4-8-21/h2-12,17-18,36H,13-16,19H2,1H3,(H,35,41)
InChIKeyKZZJGQHANGCMOL-UHFFFAOYSA-N
XLogP4.14
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide?
The IUPAC name of N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide (CID 46228772) is N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide?
The canonical SMILES for N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide is CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cc4c3[nH]c3ccccc34)nc2C1=O.
What is the InChIKey of N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide?
The InChIKey is KZZJGQHANGCMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O4/c1-20(41)35-27-18-29(42)23-11-12-26(37-31(23)33(27)43)32-30-24(22-9-5-6-10-25(22)36-30)17-28(38-32)34(44)40-15-13-39(14-16-40)19-21-7-3-2-4-8-21/h2-12,17-18,36H,13-16,19H2,1H3,(H,35,41).
What are the key properties of N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide?
N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide has a molecular weight of 584.64 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-benzylpiperazine-1-carbonyl)-9H-pyrido[3,4-b]indol-1-yl]-5,8-dioxoquinolin-7-yl]acetamide is sourced from PubChem (CID 46228772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).