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

C28H25N5O5 — CID 12018752

IUPAC2-(dimethylamino)ethyl 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)OCCN(C)C)c(C)c4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C28H25N5O5/c1-14-22-16-7-5-6-8-18(16)30-26(22)25(32-23(14)28(37)38-12-11-33(3)4)19-10-9-17-21(35)13-20(29-15(2)34)27(36)24(17)31-19/h5-10,13,30H,11-12H2,1-4H3,(H,29,34)
InChIKeyOIAKWSKHWQVYIN-UHFFFAOYSA-N
MW511.54 g/mol
LogP3.20
Rot. Bonds6

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

2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 12018752) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID12018752
Molecular FormulaC28H25N5O5
Molecular Weight511.54 g/mol
Exact Mass511.19
IUPAC Name2-(dimethylamino)ethyl 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)OCCN(C)C)c(C)c4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C28H25N5O5/c1-14-22-16-7-5-6-8-18(16)30-26(22)25(32-23(14)28(37)38-12-11-33(3)4)19-10-9-17-21(35)13-20(29-15(2)34)27(36)24(17)31-19/h5-10,13,30H,11-12H2,1-4H3,(H,29,34)
InChIKeyOIAKWSKHWQVYIN-UHFFFAOYSA-N
XLogP3.20
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
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 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 12018752) is 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 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)OCCN(C)C)c(C)c4c3[nH]c3ccccc34)nc2C1=O.
What is the InChIKey of 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OIAKWSKHWQVYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-14-22-16-7-5-6-8-18(16)30-26(22)25(32-23(14)28(37)38-12-11-33(3)4)19-10-9-17-21(35)13-20(29-15(2)34)27(36)24(17)31-19/h5-10,13,30H,11-12H2,1-4H3,(H,29,34).
What are the key properties of 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 511.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 12018752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).