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

C27H23N5O5 — CID 11156224

IUPAC2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCN(C)C)cc4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C27H23N5O5/c1-14(33)28-20-13-22(34)16-8-9-19(30-24(16)26(20)35)25-23-17(15-6-4-5-7-18(15)29-23)12-21(31-25)27(36)37-11-10-32(2)3/h4-9,12-13,29H,10-11H2,1-3H3,(H,28,33)
InChIKeyHUOLXJBOWRBUIF-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.90
Rot. Bonds6

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

2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 11156224) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID11156224
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCN(C)C)cc4c3[nH]c3ccccc34)nc2C1=O
InChIInChI=1S/C27H23N5O5/c1-14(33)28-20-13-22(34)16-8-9-19(30-24(16)26(20)35)25-23-17(15-6-4-5-7-18(15)29-23)12-21(31-25)27(36)37-11-10-32(2)3/h4-9,12-13,29H,10-11H2,1-3H3,(H,28,33)
InChIKeyHUOLXJBOWRBUIF-UHFFFAOYSA-N
XLogP2.90
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.90
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)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 11156224) is 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-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)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCN(C)C)cc4c3[nH]c3ccccc34)nc2C1=O.
What is the InChIKey of 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is HUOLXJBOWRBUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-14(33)28-20-13-22(34)16-8-9-19(30-24(16)26(20)35)25-23-17(15-6-4-5-7-18(15)29-23)12-21(31-25)27(36)37-11-10-32(2)3/h4-9,12-13,29H,10-11H2,1-3H3,(H,28,33).
What are the key properties of 2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 497.51 g/mol, XLogP of 2.90, 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)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11156224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).