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

C27H33N3O5 — CID 154723899

IUPAC(6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
SMILESCN1C[C@H](C(=O)NC2CCCCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29N3O.C4H4O4/c1-26-14-16(23(27)25-17-7-4-2-3-5-8-17)11-19-18-9-6-10-20-22(18)15(13-24-20)12-21(19)26;5-3(6)1-2-4(7)8/h6,9-11,13,16-17,21,24H,2-5,7-8,12,14H2,1H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,21-;/m1./s1
InChIKeyBXHSQKKCSJFZMT-HYTRZONSSA-N
MW479.58 g/mol
LogP3.59
Rot. Bonds4

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

(6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid (PubChem CID 154723899) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
PubChem CID154723899
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
SMILESCN1C[C@H](C(=O)NC2CCCCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29N3O.C4H4O4/c1-26-14-16(23(27)25-17-7-4-2-3-5-8-17)11-19-18-9-6-10-20-22(18)15(13-24-20)12-21(19)26;5-3(6)1-2-4(7)8/h6,9-11,13,16-17,21,24H,2-5,7-8,12,14H2,1H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,21-;/m1./s1
InChIKeyBXHSQKKCSJFZMT-HYTRZONSSA-N
XLogP3.59
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid with MolForge

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Related Compounds

(6aR,9R)-N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
CID 6450625
N-cyclopropyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 78302734
(6aS,9S)-N-hydroxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 94654100
(6aS,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 102031246
N-(2-cyclopropylcyclopropyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 170723042
7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate
CID 23333323
methyl (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13243563
(6aR,9R)-7-methyl-N-morpholin-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 174173488
(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
(6aS,9R)-N-[(2R)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 1268326
N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 53463870
(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methylsulfanylmethane
CID 174364920

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
The IUPAC name of (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) is (6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for (6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
The canonical SMILES for (6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid is CN1C[C@H](C(=O)NC2CCCCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
The InChIKey is BXHSQKKCSJFZMT-HYTRZONSSA-N. The full InChI is InChI=1S/C23H29N3O.C4H4O4/c1-26-14-16(23(27)25-17-7-4-2-3-5-8-17)11-19-18-9-6-10-20-22(18)15(13-24-20)12-21(19)26;5-3(6)1-2-4(7)8/h6,9-11,13,16-17,21,24H,2-5,7-8,12,14H2,1H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,21-;/m1./s1.
What are the key properties of (6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid?
(6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid has a molecular weight of 479.58 g/mol, XLogP of 3.59, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-cycloheptyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 154723899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).