(6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid

C26H26N2O5 — CID 90672164

IUPAC(6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid
SMILESCOc1ccc([C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H22N2O.C4H4O4/c1-24-13-16(14-6-8-17(25-2)9-7-14)10-19-18-4-3-5-20-22(18)15(12-23-20)11-21(19)24;5-3(6)1-2-4(7)8/h3-10,12,16,21,23H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,21-;/m1./s1
InChIKeyMRTCCSXPTRVSSH-HYTRZONSSA-N
MW446.50 g/mol
LogP3.93
Rot. Bonds4

About (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid

(6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid (PubChem CID 90672164) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid
PubChem CID90672164
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid
SMILESCOc1ccc([C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H22N2O.C4H4O4/c1-24-13-16(14-6-8-17(25-2)9-7-14)10-19-18-4-3-5-20-22(18)15(12-23-20)11-21(19)24;5-3(6)1-2-4(7)8/h3-10,12,16,21,23H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,21-;/m1./s1
InChIKeyMRTCCSXPTRVSSH-HYTRZONSSA-N
XLogP3.93
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid 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 (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid?
The IUPAC name of (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid (CID 90672164) is (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid.
What is the SMILES notation for (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid?
The canonical SMILES for (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid is COc1ccc([C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid?
The InChIKey is MRTCCSXPTRVSSH-HYTRZONSSA-N. The full InChI is InChI=1S/C22H22N2O.C4H4O4/c1-24-13-16(14-6-8-17(25-2)9-7-14)10-19-18-4-3-5-20-22(18)15(12-23-20)11-21(19)24;5-3(6)1-2-4(7)8/h3-10,12,16,21,23H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,21-;/m1./s1.
What are the key properties of (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid?
(6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid has a molecular weight of 446.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S)-9-(4-methoxyphenyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline;(Z)-but-2-enedioic acid is sourced from PubChem (CID 90672164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).