(6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide

C26H26N4O4S — CID 56663558

IUPAC(6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
SMILESO=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H26N4O4S/c31-25(29-9-11-35(33,34)12-10-29)18-13-21-20-7-4-8-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-5-2-1-3-6-19/h1-8,13,15,18,23,27H,9-12,14,16H2,(H,28,32)/t18-,23-/m1/s1
InChIKeyLFLPETLMAIHEHG-WZONZLPQSA-N
MW490.59 g/mol
LogP2.90
Rot. Bonds2

About (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide

(6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide (PubChem CID 56663558) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
PubChem CID56663558
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name(6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
SMILESO=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H26N4O4S/c31-25(29-9-11-35(33,34)12-10-29)18-13-21-20-7-4-8-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-5-2-1-3-6-19/h1-8,13,15,18,23,27H,9-12,14,16H2,(H,28,32)/t18-,23-/m1/s1
InChIKeyLFLPETLMAIHEHG-WZONZLPQSA-N
XLogP2.90
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The IUPAC name of (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide (CID 56663558) is (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide.
What is the SMILES notation for (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The canonical SMILES for (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide is O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCS(=O)(=O)CC1.
What is the InChIKey of (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
The InChIKey is LFLPETLMAIHEHG-WZONZLPQSA-N. The full InChI is InChI=1S/C26H26N4O4S/c31-25(29-9-11-35(33,34)12-10-29)18-13-21-20-7-4-8-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-5-2-1-3-6-19/h1-8,13,15,18,23,27H,9-12,14,16H2,(H,28,32)/t18-,23-/m1/s1.
What are the key properties of (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide?
(6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-9-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-phenyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide is sourced from PubChem (CID 56663558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).