3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

C29H26N4O5 — CID 12018751

IUPAC3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCC(C)C)c(C)c4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C29H26N4O5/c1-14(2)11-12-38-29(37)24-15(3)23-17-7-5-6-8-19(17)31-27(23)26(33-24)20-10-9-18-22(35)13-21(30-16(4)34)28(36)25(18)32-20/h5-10,13-14,31H,11-12H2,1-4H3,(H,30,34)
InChIKeyGXWWZCUECQZYEN-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.69
Rot. Bonds6

About 3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 12018751) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID12018751
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Name3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCC(C)C)c(C)c4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C29H26N4O5/c1-14(2)11-12-38-29(37)24-15(3)23-17-7-5-6-8-19(17)31-27(23)26(33-24)20-10-9-18-22(35)13-21(30-16(4)34)28(36)25(18)32-20/h5-10,13-14,31H,11-12H2,1-4H3,(H,30,34)
InChIKeyGXWWZCUECQZYEN-UHFFFAOYSA-N
XLogP4.69
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.69
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 3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 12018751) is 3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCC(C)C)c(C)c4c3[nH]c3ccccc34)nc2C1=O.
What is the InChIKey of 3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is GXWWZCUECQZYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-14(2)11-12-38-29(37)24-15(3)23-17-7-5-6-8-19(17)31-27(23)26(33-24)20-10-9-18-22(35)13-21(30-16(4)34)28(36)25(18)32-20/h5-10,13-14,31H,11-12H2,1-4H3,(H,30,34).
What are the key properties of 3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 12018751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).