(6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C22H27N3O2 — CID 177094328

IUPAC(6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILES[2H]c1cc2c3c(c([2H])n(C(C)=O)c3c1[2H])C[C@@H]1C2=C[C@@H](C(=O)N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])CN1C
InChIInChI=1S/C22H27N3O2/c1-5-24(6-2)22(27)16-10-18-17-8-7-9-19-21(17)15(13-25(19)14(3)26)11-20(18)23(4)12-16/h7-10,13,16,20H,5-6,11-12H2,1-4H3/t16-,20-/m1/s1/i1D3,2D3,5D2,6D2,7D,9D,13D
InChIKeyFJOWXGYLIWJFCH-RUBUPYGHSA-N
MW378.56 g/mol
LogP3.04
Rot. Bonds5

About (6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 177094328) has the molecular formula C22H27N3O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is (6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID177094328
Molecular FormulaC22H27N3O2
Molecular Weight378.56 g/mol
Exact Mass378.29
IUPAC Name(6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILES[2H]c1cc2c3c(c([2H])n(C(C)=O)c3c1[2H])C[C@@H]1C2=C[C@@H](C(=O)N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])CN1C
InChIInChI=1S/C22H27N3O2/c1-5-24(6-2)22(27)16-10-18-17-8-7-9-19-21(17)15(13-25(19)14(3)26)11-20(18)23(4)12-16/h7-10,13,16,20H,5-6,11-12H2,1-4H3/t16-,20-/m1/s1/i1D3,2D3,5D2,6D2,7D,9D,13D
InChIKeyFJOWXGYLIWJFCH-RUBUPYGHSA-N
XLogP3.04
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 177094328) is (6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is [2H]c1cc2c3c(c([2H])n(C(C)=O)c3c1[2H])C[C@@H]1C2=C[C@@H](C(=O)N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])CN1C.
What is the InChIKey of (6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is FJOWXGYLIWJFCH-RUBUPYGHSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-5-24(6-2)22(27)16-10-18-17-8-7-9-19-21(17)15(13-25(19)14(3)26)11-20(18)23(4)12-16/h7-10,13,16,20H,5-6,11-12H2,1-4H3/t16-,20-/m1/s1/i1D3,2D3,5D2,6D2,7D,9D,13D.
What are the key properties of (6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 378.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-4-acetyl-2,3,5-trideuterio-7-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 177094328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).