(E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C26H33N3O5 — CID 6509746

IUPAC(E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1CC(C(=O)NC2CCCCC2)CC2c3cccc4[nH]cc(c34)CC21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H29N3O.C4H4O4/c1-25-13-15(22(26)24-16-6-3-2-4-7-16)10-18-17-8-5-9-19-21(17)14(12-23-19)11-20(18)25;5-3(6)1-2-4(7)8/h5,8-9,12,15-16,18,20,23H,2-4,6-7,10-11,13H2,1H3,(H,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZEXLNDQHHZRBMV-WLHGVMLRSA-N
MW467.57 g/mol
LogP3.29
Rot. Bonds4

About (E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 6509746) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID6509746
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name(E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1CC(C(=O)NC2CCCCC2)CC2c3cccc4[nH]cc(c34)CC21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H29N3O.C4H4O4/c1-25-13-15(22(26)24-16-6-3-2-4-7-16)10-18-17-8-5-9-19-21(17)14(12-23-19)11-20(18)25;5-3(6)1-2-4(7)8/h5,8-9,12,15-16,18,20,23H,2-4,6-7,10-11,13H2,1H3,(H,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZEXLNDQHHZRBMV-WLHGVMLRSA-N
XLogP3.29
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
(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
N-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 57023142
(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
2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)
CID 6446086
(6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 67875562
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid
CID 70365507
(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,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
CID 154723899
(6aR,9R,10aS)-4-ethyl-N-(4-methoxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
CID 67875571
(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,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 54019048

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (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) is (E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CN1CC(C(=O)NC2CCCCC2)CC2c3cccc4[nH]cc(c34)CC21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is ZEXLNDQHHZRBMV-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H29N3O.C4H4O4/c1-25-13-15(22(26)24-16-6-3-2-4-7-16)10-18-17-8-5-9-19-21(17)14(12-23-19)11-20(18)25;5-3(6)1-2-4(7)8/h5,8-9,12,15-16,18,20,23H,2-4,6-7,10-11,13H2,1H3,(H,24,26);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 3.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-cyclohexyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 6509746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).