1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

C26H21N5O6 — CID 46228770

IUPAC1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)NCC(O)CO)cc4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C26H21N5O6/c1-12(33)28-19-9-21(35)15-6-7-18(30-23(15)25(19)36)24-22-16(14-4-2-3-5-17(14)29-22)8-20(31-24)26(37)27-10-13(34)11-32/h2-9,13,29,32,34H,10-11H2,1H3,(H,27,37)(H,28,33)
InChIKeyQRIVMNHWNBKMJC-UHFFFAOYSA-N
MW499.48 g/mol
LogP1.26
Rot. Bonds6

About 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 46228770) has the molecular formula C26H21N5O6 and a molecular weight of 499.48 g/mol. Its IUPAC name is 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID46228770
Molecular FormulaC26H21N5O6
Molecular Weight499.48 g/mol
Exact Mass499.15
IUPAC Name1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)NCC(O)CO)cc4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C26H21N5O6/c1-12(33)28-19-9-21(35)15-6-7-18(30-23(15)25(19)36)24-22-16(14-4-2-3-5-17(14)29-22)8-20(31-24)26(37)27-10-13(34)11-32/h2-9,13,29,32,34H,10-11H2,1H3,(H,27,37)(H,28,33)
InChIKeyQRIVMNHWNBKMJC-UHFFFAOYSA-N
XLogP1.26
TPSA174.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide (CID 46228770) is 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide is CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)NCC(O)CO)cc4c3[nH]c3ccccc34)nc2C1=O.
What is the InChIKey of 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is QRIVMNHWNBKMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O6/c1-12(33)28-19-9-21(35)15-6-7-18(30-23(15)25(19)36)24-22-16(14-4-2-3-5-17(14)29-22)8-20(31-24)26(37)27-10-13(34)11-32/h2-9,13,29,32,34H,10-11H2,1H3,(H,27,37)(H,28,33).
What are the key properties of 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 499.48 g/mol, XLogP of 1.26, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-N-(2,3-dihydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 46228770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).