tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate

C28H40N3O3+ — CID 172622460

IUPACtert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[N+](C)(CCCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H40N3O3/c1-7-30(8-2)27(33)20-15-22-21-11-9-12-23-26(21)19(17-29-23)16-24(22)31(6,18-20)14-10-13-25(32)34-28(3,4)5/h9,11-12,15,17,20,24,29H,7-8,10,13-14,16,18H2,1-6H3/q+1/t20-,24-,31?/m1/s1
InChIKeyOQUQXCBEHBWKEG-JADHRHQCSA-N
MW466.65 g/mol
LogP4.54
Rot. Bonds7

About tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate

tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate (PubChem CID 172622460) has the molecular formula C28H40N3O3+ and a molecular weight of 466.65 g/mol. Its IUPAC name is tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate
PubChem CID172622460
Molecular FormulaC28H40N3O3+
Molecular Weight466.65 g/mol
Exact Mass466.31
IUPAC Nametert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[N+](C)(CCCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H40N3O3/c1-7-30(8-2)27(33)20-15-22-21-11-9-12-23-26(21)19(17-29-23)16-24(22)31(6,18-20)14-10-13-25(32)34-28(3,4)5/h9,11-12,15,17,20,24,29H,7-8,10,13-14,16,18H2,1-6H3/q+1/t20-,24-,31?/m1/s1
InChIKeyOQUQXCBEHBWKEG-JADHRHQCSA-N
XLogP4.54
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate 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)-N,N-diethyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 22294663
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid
CID 174864817
potassium;sodium;(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydride;hydrate
CID 174919313
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;ethene;propane-1,3-diol
CID 174860696
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;N,N-dimethylhexadecan-1-amine
CID 174946917
(6aR,9R)-7-cyclopentyl-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 178007443
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-(2-hydroxyethoxy)ethanol
CID 174812204
(6aR,9R)-N-ethyl-7-methyl-N-(2,2,2-trifluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 163187757
bis((6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);2,3-dihydroxybutanedioic acid
CID 154730847
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene
CID 175310516
CID 174960263
CID 174960263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate?
The IUPAC name of tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate (CID 172622460) is tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate?
The canonical SMILES for tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[N+](C)(CCCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate?
The InChIKey is OQUQXCBEHBWKEG-JADHRHQCSA-N. The full InChI is InChI=1S/C28H40N3O3/c1-7-30(8-2)27(33)20-15-22-21-11-9-12-23-26(21)19(17-29-23)16-24(22)31(6,18-20)14-10-13-25(32)34-28(3,4)5/h9,11-12,15,17,20,24,29H,7-8,10,13-14,16,18H2,1-6H3/q+1/t20-,24-,31?/m1/s1.
What are the key properties of tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate?
tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate has a molecular weight of 466.65 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate is sourced from PubChem (CID 172622460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).