(6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C20H21N5O2 — CID 57257896

IUPAC(6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1C[C@H](C(=O)Nc2c[n+]([O-])ccn2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C20H21N5O2/c1-24-10-13(20(26)23-18-11-25(27)6-5-21-18)7-15-14-3-2-4-16-19(14)12(9-22-16)8-17(15)24/h2-6,9,11,13,15,17,22H,7-8,10H2,1H3,(H,21,23,26)/t13-,15?,17-/m1/s1
InChIKeyCRXFXJUCOSVCOA-GWHNWCKOSA-N
MW363.42 g/mol
LogP1.79
Rot. Bonds2

About (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 57257896) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID57257896
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1C[C@H](C(=O)Nc2c[n+]([O-])ccn2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C20H21N5O2/c1-24-10-13(20(26)23-18-11-25(27)6-5-21-18)7-15-14-3-2-4-16-19(14)12(9-22-16)8-17(15)24/h2-6,9,11,13,15,17,22H,7-8,10H2,1H3,(H,21,23,26)/t13-,15?,17-/m1/s1
InChIKeyCRXFXJUCOSVCOA-GWHNWCKOSA-N
XLogP1.79
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(6aR,10aR)-N-(5-bromopyrazin-2-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57237293
(6aR,9S)-7-methyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 88701423
(6aR,10aR)-7-methyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57286069
(6aR,10aR)-7-methyl-N-(6-pyrrol-1-ylpyridazin-3-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 70485505
(6aR,10aR)-7-methyl-N-(3-methyl-1,2-thiazol-5-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 70485463
(6aR,9R,10aR)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12940522
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
(E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 6509746
(6aR,9S)-N,N-diethyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12917894
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid
CID 70365507
N-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 57023142
(6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 70485270

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 57257896) is (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CN1C[C@H](C(=O)Nc2c[n+]([O-])ccn2)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is CRXFXJUCOSVCOA-GWHNWCKOSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-24-10-13(20(26)23-18-11-25(27)6-5-21-18)7-15-14-3-2-4-16-19(14)12(9-22-16)8-17(15)24/h2-6,9,11,13,15,17,22H,7-8,10H2,1H3,(H,21,23,26)/t13-,15?,17-/m1/s1.
What are the key properties of (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-7-methyl-N-(4-oxidopyrazin-4-ium-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 57257896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).