methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate

C22H29N3O3 — CID 154294840

IUPACmethyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate
SMILESCOC(=O)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@H](NC(=O)C(C)(C)C)CN1C
InChIInChI=1S/C22H29N3O3/c1-22(2,3)21(27)23-12-9-14-13-7-6-8-16-18(13)15(10-17(14)25(4)11-12)19(24-16)20(26)28-5/h6-8,12,14,17,24H,9-11H2,1-5H3,(H,23,27)/t12-,14+,17+/m0/s1
InChIKeyRSEAASAWECJNTP-DXCKQFNASA-N
MW383.49 g/mol
LogP2.83
Rot. Bonds2

About methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate

methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate (PubChem CID 154294840) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate
PubChem CID154294840
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate
SMILESCOC(=O)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@H](NC(=O)C(C)(C)C)CN1C
InChIInChI=1S/C22H29N3O3/c1-22(2,3)21(27)23-12-9-14-13-7-6-8-16-18(13)15(10-17(14)25(4)11-12)19(24-16)20(26)28-5/h6-8,12,14,17,24H,9-11H2,1-5H3,(H,23,27)/t12-,14+,17+/m0/s1
InChIKeyRSEAASAWECJNTP-DXCKQFNASA-N
XLogP2.83
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate with MolForge

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Related Compounds

N-[(6aR,9S,10aR)-5-iodo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2,2-dimethylpropanamide
CID 154153260
N-(5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-2-ethyl-2-methylbutanamide
CID 14369085
(6aR,9S)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
CID 54533174
(6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
CID 70395115
3-[(6aR,9S)-7-methyl-5-propanoyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 70395041
3-[(9R)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 59144707
3-(5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea
CID 13059859
(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5,9-dicarboxylic acid
CID 70526136
3-(5-cyclopropyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-diethylurea
CID 129157321
3-[(6aR,9S,10aR)-7-methyl-5-phenyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 14653018
(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5,9-dicarboxamide
CID 70536326
[(6aR,9S)-9-(diethylcarbamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]-diethyl-methylazanium
CID 54057581

Frequently Asked Questions

What is the IUPAC name of methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate?
The IUPAC name of methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate (CID 154294840) is methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate.
What is the SMILES notation for methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate?
The canonical SMILES for methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate is COC(=O)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@H](NC(=O)C(C)(C)C)CN1C.
What is the InChIKey of methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate?
The InChIKey is RSEAASAWECJNTP-DXCKQFNASA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)21(27)23-12-9-14-13-7-6-8-16-18(13)15(10-17(14)25(4)11-12)19(24-16)20(26)28-5/h6-8,12,14,17,24H,9-11H2,1-5H3,(H,23,27)/t12-,14+,17+/m0/s1.
What are the key properties of methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate?
methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,9S,10aR)-9-(2,2-dimethylpropanoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxylate is sourced from PubChem (CID 154294840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).