(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;copper;sulfuric acid;thiourea

C21H31CuN5O5S2 — CID 174792691

IUPAC(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;copper;sulfuric acid;thiourea
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.NC(N)=S.O=S(=O)(O)O.[Cu]
InChIInChI=1S/C20H25N3O.CH4N2S.Cu.H2O4S/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;2-1(3)4;;1-5(2,3)4/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;(H4,2,3,4);;(H2,1,2,3,4)/t14-,18-;;;/m1.../s1
InChIKeySEGFBROWCYDVAV-VAMXUVODSA-N
MW561.19 g/mol
LogP1.44
Rot. Bonds3

About (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;copper;sulfuric acid;thiourea

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;copper;sulfuric acid;thiourea (PubChem CID 174792691) has the molecular formula C21H31CuN5O5S2 and a molecular weight of 561.19 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;copper;sulfuric acid;thiourea.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;copper;sulfuric acid;thiourea
PubChem CID174792691
Molecular FormulaC21H31CuN5O5S2
Molecular Weight561.19 g/mol
Exact Mass560.11
IUPAC Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;copper;sulfuric acid;thiourea
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.NC(N)=S.O=S(=O)(O)O.[Cu]
InChIInChI=1S/C20H25N3O.CH4N2S.Cu.H2O4S/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;2-1(3)4;;1-5(2,3)4/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;(H4,2,3,4);;(H2,1,2,3,4)/t14-,18-;;;/m1.../s1
InChIKeySEGFBROWCYDVAV-VAMXUVODSA-N
XLogP1.44
TPSA165.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.19
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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;copper;sulfuric acid;thiourea?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;copper;sulfuric acid;thiourea (CID 174792691) is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;copper;sulfuric acid;thiourea.
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;copper;sulfuric acid;thiourea?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;copper;sulfuric acid;thiourea is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.NC(N)=S.O=S(=O)(O)O.[Cu].
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;copper;sulfuric acid;thiourea?
The InChIKey is SEGFBROWCYDVAV-VAMXUVODSA-N. The full InChI is InChI=1S/C20H25N3O.CH4N2S.Cu.H2O4S/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;2-1(3)4;;1-5(2,3)4/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;(H4,2,3,4);;(H2,1,2,3,4)/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;copper;sulfuric acid;thiourea?
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;copper;sulfuric acid;thiourea has a molecular weight of 561.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 5 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;copper;sulfuric acid;thiourea is sourced from PubChem (CID 174792691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).