(6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C20H25N3O3 — CID 139024180

IUPAC(6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(=O)[C@@H]1C=C2c3cccc4c3C(O)(C[C@H]2N(C)C1)C(=O)N4)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C20H25N3O3/c1-4-23(5-2)18(24)12-9-14-13-7-6-8-15-17(13)20(26,19(25)21-15)10-16(14)22(3)11-12/h6-9,12,16,26H,4-5,10-11H2,1-3H3,(H,21,25)/t12-,16-,20?/m1/s1/i1D3,2D3,4D2,5D2
InChIKeyYSZSHHCNLVHCNV-IXHLXEOMSA-N
MW365.50 g/mol
LogP1.41
Rot. Bonds5

About (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 139024180) has the molecular formula C20H25N3O3 and a molecular weight of 365.50 g/mol. Its IUPAC name is (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID139024180
Molecular FormulaC20H25N3O3
Molecular Weight365.50 g/mol
Exact Mass365.25
IUPAC Name(6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(=O)[C@@H]1C=C2c3cccc4c3C(O)(C[C@H]2N(C)C1)C(=O)N4)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C20H25N3O3/c1-4-23(5-2)18(24)12-9-14-13-7-6-8-15-17(13)20(26,19(25)21-15)10-16(14)22(3)11-12/h6-9,12,16,26H,4-5,10-11H2,1-3H3,(H,21,25)/t12-,16-,20?/m1/s1/i1D3,2D3,4D2,5D2
InChIKeyYSZSHHCNLVHCNV-IXHLXEOMSA-N
XLogP1.41
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

(5aR,6aR,9R)-5a-hydroxy-N,7-dimethyl-5-oxo-N-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 95162787
N,N-diethyl-5,5a-dihydroxy-7-propyl-4,5,6,6a,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169048317
(4R)-N,N-diethyl-6,11-dimethyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
CID 176977745
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
CID 167513644
CID 167513644
(6aR,9R)-5-bromo-3-deuterio-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 177094387
(2,5-dioxopyrrolidin-1-yl) 4-[4-[3-[(6aR,9R)-9-(diethylcarbamoyl)-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]propylcarbamoyl]phenyl]benzoate
CID 89390466
CID 168945046
CID 168945046
(6aR,9R)-N-ethyl-7-methyl-N-(2,2,2-trifluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 163187757
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid
CID 174864817
potassium;sodium;(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydride;hydrate
CID 174919313
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 139024180) is (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is [2H]C([2H])([2H])C([2H])([2H])N(C(=O)[C@@H]1C=C2c3cccc4c3C(O)(C[C@H]2N(C)C1)C(=O)N4)C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is YSZSHHCNLVHCNV-IXHLXEOMSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-23(5-2)18(24)12-9-14-13-7-6-8-15-17(13)20(26,19(25)21-15)10-16(14)22(3)11-12/h6-9,12,16,26H,4-5,10-11H2,1-3H3,(H,21,25)/t12-,16-,20?/m1/s1/i1D3,2D3,4D2,5D2.
What are the key properties of (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 139024180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).