(6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C27H31N3O2 — CID 172577967

IUPAC(6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES[2H]C([2H])([2H])Oc1cccc(CN2C[C@H](C(=O)N(CC)CC)C=C3c4cccc5[nH]cc(c45)C[C@H]32)c1
InChIInChI=1S/C27H31N3O2/c1-4-29(5-2)27(31)20-13-23-22-10-7-11-24-26(22)19(15-28-24)14-25(23)30(17-20)16-18-8-6-9-21(12-18)32-3/h6-13,15,20,25,28H,4-5,14,16-17H2,1-3H3/t20-,25-/m1/s1/i3D3
InChIKeyKDRCBSBSNZORGF-XAQHZSSFSA-N
MW432.58 g/mol
LogP4.49
Rot. Bonds7

About (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 172577967) has the molecular formula C27H31N3O2 and a molecular weight of 432.58 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID172577967
Molecular FormulaC27H31N3O2
Molecular Weight432.58 g/mol
Exact Mass432.26
IUPAC Name(6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES[2H]C([2H])([2H])Oc1cccc(CN2C[C@H](C(=O)N(CC)CC)C=C3c4cccc5[nH]cc(c45)C[C@H]32)c1
InChIInChI=1S/C27H31N3O2/c1-4-29(5-2)27(31)20-13-23-22-10-7-11-24-26(22)19(15-28-24)14-25(23)30(17-20)16-18-8-6-9-21(12-18)32-3/h6-13,15,20,25,28H,4-5,14,16-17H2,1-3H3/t20-,25-/m1/s1/i3D3
InChIKeyKDRCBSBSNZORGF-XAQHZSSFSA-N
XLogP4.49
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

(6aR,9R)-N,N-diethyl-7-(pyridin-3-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577856
(6aR,9R)-N,N-diethyl-7-(pyridazin-4-ylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577965
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;1-methoxy-3-methylbenzene
CID 175310516
(6aR,9R)-7-benzyl-N,N-dimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577893
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
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
(6aR,9R)-7-cyclopentyl-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 178007443
CID 174960263
CID 174960263
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-(2-hydroxyethoxy)ethanol
CID 174812204
(9R)-N,N-bis(2-fluoroethyl)-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577939
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;ethene;propane-1,3-diol
CID 174860696
bis((6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);2,3-dihydroxybutanedioic acid
CID 154730847

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 172577967) is (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is [2H]C([2H])([2H])Oc1cccc(CN2C[C@H](C(=O)N(CC)CC)C=C3c4cccc5[nH]cc(c45)C[C@H]32)c1.
What is the InChIKey of (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is KDRCBSBSNZORGF-XAQHZSSFSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-4-29(5-2)27(31)20-13-23-22-10-7-11-24-26(22)19(15-28-24)14-25(23)30(17-20)16-18-8-6-9-21(12-18)32-3/h6-13,15,20,25,28H,4-5,14,16-17H2,1-3H3/t20-,25-/m1/s1/i3D3.
What are the key properties of (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 432.58 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-7-[[3-(trideuteriomethoxy)phenyl]methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 172577967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).