[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate

C24H33N3O2S — CID 57023993

IUPAC[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate
SMILESCSc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@@H](COC(=O)C2CCCCCN2)CN1C
InChIInChI=1S/C24H33N3O2S/c1-27-13-15(14-29-24(28)20-8-4-3-5-10-25-20)11-17-16-7-6-9-19-22(16)18(12-21(17)27)23(26-19)30-2/h6-7,9,15,17,20-21,25-26H,3-5,8,10-14H2,1-2H3/t15-,17?,20?,21-/m1/s1
InChIKeyCOSBXSISAUNZRE-CFRTXYBOSA-N
MW427.61 g/mol
LogP3.93
Rot. Bonds4

About [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate

[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate (PubChem CID 57023993) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate.

Molecular Properties

Compound Name[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate
PubChem CID57023993
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate
SMILESCSc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@@H](COC(=O)C2CCCCCN2)CN1C
InChIInChI=1S/C24H33N3O2S/c1-27-13-15(14-29-24(28)20-8-4-3-5-10-25-20)11-17-16-7-6-9-19-22(16)18(12-21(17)27)23(26-19)30-2/h6-7,9,15,17,20-21,25-26H,3-5,8,10-14H2,1-2H3/t15-,17?,20?,21-/m1/s1
InChIKeyCOSBXSISAUNZRE-CFRTXYBOSA-N
XLogP3.93
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate with MolForge

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Related Compounds

[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 70591704
2-[(6aR,9S)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl azepane-2-carboxylate
CID 57019369
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methyl carbonate
CID 70628113
(6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5-propylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 70369595
[(6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl cyclopentanecarboxylate
CID 11794958
[(6aR,9R,10aR)-5-prop-1-en-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
CID 67885554
(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
CID 6447653
[(6aR,9R)-4,7-dimethyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl N,N-dimethylcarbamate;(Z)-but-2-enedioic acid
CID 70592841
(6aR,9S,10aR)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 14277600
(6aR,9R)-7,9-dimethyl-5-propylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 54060273
(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5,9-dicarboxamide
CID 70536326
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate?
The IUPAC name of [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate (CID 57023993) is [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate.
What is the SMILES notation for [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate?
The canonical SMILES for [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate is CSc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@@H](COC(=O)C2CCCCCN2)CN1C.
What is the InChIKey of [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate?
The InChIKey is COSBXSISAUNZRE-CFRTXYBOSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-27-13-15(14-29-24(28)20-8-4-3-5-10-25-20)11-17-16-7-6-9-19-22(16)18(12-21(17)27)23(26-19)30-2/h6-7,9,15,17,20-21,25-26H,3-5,8,10-14H2,1-2H3/t15-,17?,20?,21-/m1/s1.
What are the key properties of [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate?
[(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate has a molecular weight of 427.61 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-7-methyl-5-methylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azepane-2-carboxylate is sourced from PubChem (CID 57023993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).