(6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

C25H31N3O2 — CID 166091761

IUPAC(6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(C)=O)C[C@H]2N(CC2CC2)C1
InChIInChI=1S/C25H31N3O2/c1-4-26(5-2)25(30)19-11-21-20-7-6-8-22-24(20)18(15-28(22)16(3)29)12-23(21)27(14-19)13-17-9-10-17/h6-8,11,15,17,19,23H,4-5,9-10,12-14H2,1-3H3/t19-,23-/m1/s1
InChIKeyTVNOTHQBWJVZMA-AUSIDOKSSA-N
MW405.54 g/mol
LogP3.82
Rot. Bonds5

About (6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 166091761) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID166091761
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(C)=O)C[C@H]2N(CC2CC2)C1
InChIInChI=1S/C25H31N3O2/c1-4-26(5-2)25(30)19-11-21-20-7-6-8-22-24(20)18(15-28(22)16(3)29)12-23(21)27(14-19)13-17-9-10-17/h6-8,11,15,17,19,23H,4-5,9-10,12-14H2,1-3H3/t19-,23-/m1/s1
InChIKeyTVNOTHQBWJVZMA-AUSIDOKSSA-N
XLogP3.82
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021
(6aR,9R)-4-(cyclopropanecarbonyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 155884675
(6aR,9R)-N,N-diethyl-7-(2-fluoroethyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR)-N,N-diethyl-7-(3-fluoropropyl)-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 166091801
(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763706
(6aR,9R)-4-N,9-N,9-N-triethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4,9-dicarboxamide
CID 170763652
tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 168945075
N,N-diethyl-7-methyl-4-(3-trimethylsilylpropanoyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 172872047
(6aR,9R)-N,N-diethyl-7-methyl-4-(2-propan-2-yloxyacetyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763651
(6aR,9R)-4-acetyl-3,5-dideuterio-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 177094331
(6aR,9R)-4-(3-aminopropyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 22894553
(6aR,9R)-4-acetyl-2,5-dideuterio-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 177094394
(6aR,9R)-4-acetyl-3,5-dideuterio-N,N-diethyl-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 177094338

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 166091761) is (6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(C)=O)C[C@H]2N(CC2CC2)C1.
What is the InChIKey of (6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is TVNOTHQBWJVZMA-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-26(5-2)25(30)19-11-21-20-7-6-8-22-24(20)18(15-28(22)16(3)29)12-23(21)27(14-19)13-17-9-10-17/h6-8,11,15,17,19,23H,4-5,9-10,12-14H2,1-3H3/t19-,23-/m1/s1.
What are the key properties of (6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-4-acetyl-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.82, 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-7-(cyclopropylmethyl)-N,N-diethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 166091761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).