2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one

C24H20N4O3 — CID 166629830

IUPAC2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one
SMILESCn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)c2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C24H20N4O3/c1-27-12-16(20-15-8-4-5-9-17(15)26-21(20)24(27)31)23(30)28-18-10-13-6-2-3-7-14(13)19(28)11-25-22(18)29/h2-9,12,18-19,26H,10-11H2,1H3,(H,25,29)/t18-,19-/m0/s1
InChIKeyHGKGUFUFRMVUKS-OALUTQOASA-N
MW412.45 g/mol
LogP2.26
Rot. Bonds1

About 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one

2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one (PubChem CID 166629830) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one
PubChem CID166629830
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one
SMILESCn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)c2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C24H20N4O3/c1-27-12-16(20-15-8-4-5-9-17(15)26-21(20)24(27)31)23(30)28-18-10-13-6-2-3-7-14(13)19(28)11-25-22(18)29/h2-9,12,18-19,26H,10-11H2,1H3,(H,25,29)/t18-,19-/m0/s1
InChIKeyHGKGUFUFRMVUKS-OALUTQOASA-N
XLogP2.26
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one?
The IUPAC name of 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one (CID 166629830) is 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one.
What is the SMILES notation for 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one?
The canonical SMILES for 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one is Cn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)c2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one?
The InChIKey is HGKGUFUFRMVUKS-OALUTQOASA-N. The full InChI is InChI=1S/C24H20N4O3/c1-27-12-16(20-15-8-4-5-9-17(15)26-21(20)24(27)31)23(30)28-18-10-13-6-2-3-7-14(13)19(28)11-25-22(18)29/h2-9,12,18-19,26H,10-11H2,1H3,(H,25,29)/t18-,19-/m0/s1.
What are the key properties of 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one?
2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one has a molecular weight of 412.45 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1R,9S)-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one is sourced from PubChem (CID 166629830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).