(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane

C27H41N3O2S4 — CID 174862395

IUPAC(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane
SMILESCC(C)SSC(C)C.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(S)S
InChIInChI=1S/C20H25N3O.C6H14S2.CH2OS2/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-5(2)7-8-6(3)4;2-1(3)4/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;5-6H,1-4H3;(H2,2,3,4)/t14-,18-;;/m1../s1
InChIKeyHHZVJGWBUJLXBC-ROIBWGDASA-N
MW567.91 g/mol
LogP7.06
Rot. Bonds6

About (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane (PubChem CID 174862395) has the molecular formula C27H41N3O2S4 and a molecular weight of 567.91 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane
PubChem CID174862395
Molecular FormulaC27H41N3O2S4
Molecular Weight567.91 g/mol
Exact Mass567.21
IUPAC Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane
SMILESCC(C)SSC(C)C.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(S)S
InChIInChI=1S/C20H25N3O.C6H14S2.CH2OS2/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-5(2)7-8-6(3)4;2-1(3)4/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;5-6H,1-4H3;(H2,2,3,4)/t14-,18-;;/m1../s1
InChIKeyHHZVJGWBUJLXBC-ROIBWGDASA-N
XLogP7.06
TPSA56.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.91
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane (CID 174862395) is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane is CC(C)SSC(C)C.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(S)S.
What is the InChIKey of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane?
The InChIKey is HHZVJGWBUJLXBC-ROIBWGDASA-N. The full InChI is InChI=1S/C20H25N3O.C6H14S2.CH2OS2/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-5(2)7-8-6(3)4;2-1(3)4/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;5-6H,1-4H3;(H2,2,3,4)/t14-,18-;;/m1../s1.
What are the key properties of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane?
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane has a molecular weight of 567.91 g/mol, XLogP of 7.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;carbonodithioic S,S-acid;2-(propan-2-yldisulfanyl)propane is sourced from PubChem (CID 174862395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).