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

C30H28N4O5 — CID 12018749

IUPAC3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCC(C)C)cc4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C30H28N4O5/c1-4-7-25(36)31-22-15-24(35)18-10-11-21(33-27(18)29(22)37)28-26-19(17-8-5-6-9-20(17)32-26)14-23(34-28)30(38)39-13-12-16(2)3/h5-6,8-11,14-16,32H,4,7,12-13H2,1-3H3,(H,31,36)
InChIKeyDLQBEBBXOMNHKA-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.16
Rot. Bonds8

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

3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 12018749) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID12018749
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCC(C)C)cc4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C30H28N4O5/c1-4-7-25(36)31-22-15-24(35)18-10-11-21(33-27(18)29(22)37)28-26-19(17-8-5-6-9-20(17)32-26)14-23(34-28)30(38)39-13-12-16(2)3/h5-6,8-11,14-16,32H,4,7,12-13H2,1-3H3,(H,31,36)
InChIKeyDLQBEBBXOMNHKA-UHFFFAOYSA-N
XLogP5.16
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.16
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-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 12018749) is 3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is CCCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCC(C)C)cc4c3[nH]c3ccccc34)nc2C1=O.
What is the InChIKey of 3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is DLQBEBBXOMNHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-4-7-25(36)31-22-15-24(35)18-10-11-21(33-27(18)29(22)37)28-26-19(17-8-5-6-9-20(17)32-26)14-23(34-28)30(38)39-13-12-16(2)3/h5-6,8-11,14-16,32H,4,7,12-13H2,1-3H3,(H,31,36).
What are the key properties of 3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 12018749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).