3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide

C20H24N4O — CID 3068055

IUPAC3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide
SMILESCc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@@H](CC(C#N)C(N)=O)CN1C
InChIInChI=1S/C20H24N4O/c1-11-15-8-18-16(14-4-3-5-17(23-11)19(14)15)7-12(10-24(18)2)6-13(9-21)20(22)25/h3-5,12-13,16,18,23H,6-8,10H2,1-2H3,(H2,22,25)/t12-,13?,16?,18-/m1/s1
InChIKeyMKLQDQUHRCAKKI-ZJZIODQPSA-N
MW336.44 g/mol
LogP2.45
Rot. Bonds3

About 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide

3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide (PubChem CID 3068055) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide.

Molecular Properties

Compound Name3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide
PubChem CID3068055
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide
SMILESCc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@@H](CC(C#N)C(N)=O)CN1C
InChIInChI=1S/C20H24N4O/c1-11-15-8-18-16(14-4-3-5-17(23-11)19(14)15)7-12(10-24(18)2)6-13(9-21)20(22)25/h3-5,12-13,16,18,23H,6-8,10H2,1-2H3,(H2,22,25)/t12-,13?,16?,18-/m1/s1
InChIKeyMKLQDQUHRCAKKI-ZJZIODQPSA-N
XLogP2.45
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide with MolForge

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Related Compounds

(6aR,9S,10aR)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-amine
CID 14277600
1-[[(6aR,9R)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]imidazolidine-2,4-dione
CID 70424433
2-[(6aR,9R)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 22812435
N-(5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-2-ethyl-2-methylbutanamide
CID 14369085
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methyl carbonate
CID 70628113
(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5,9-dicarboxamide
CID 70536326
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl azetidine-1-carboxylate
CID 70591508
(6aR)-9-(bromomethyl)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 54476679
[(6aR,9R)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 70591704
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
CID 88812486
(6aR,9R)-5,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 56621294
(6aR,9R)-9-(methoxymethyl)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 18652439

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide?
The IUPAC name of 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide (CID 3068055) is 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide.
What is the SMILES notation for 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide?
The canonical SMILES for 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide is Cc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@@H](CC(C#N)C(N)=O)CN1C.
What is the InChIKey of 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide?
The InChIKey is MKLQDQUHRCAKKI-ZJZIODQPSA-N. The full InChI is InChI=1S/C20H24N4O/c1-11-15-8-18-16(14-4-3-5-17(23-11)19(14)15)7-12(10-24(18)2)6-13(9-21)20(22)25/h3-5,12-13,16,18,23H,6-8,10H2,1-2H3,(H2,22,25)/t12-,13?,16?,18-/m1/s1.
What are the key properties of 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide?
3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide has a molecular weight of 336.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S)-5,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide is sourced from PubChem (CID 3068055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).