(6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C21H26F3N3O2 — CID 144653632

IUPAC(6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCc1c2c3c(cccc3n1C(F)(F)F)C1CC(C(=O)NC(C)CO)CN(C)[C@@H]1C2
InChIInChI=1S/C21H26F3N3O2/c1-11(10-28)25-20(29)13-7-16-14-5-4-6-17-19(14)15(8-18(16)26(3)9-13)12(2)27(17)21(22,23)24/h4-6,11,13,16,18,28H,7-10H2,1-3H3,(H,25,29)/t11?,13?,16?,18-/m1/s1
InChIKeyPWFUWPYRNCGIKY-SHEGYKQHSA-N
MW409.45 g/mol
LogP2.88
Rot. Bonds3

About (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 144653632) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID144653632
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name(6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCc1c2c3c(cccc3n1C(F)(F)F)C1CC(C(=O)NC(C)CO)CN(C)[C@@H]1C2
InChIInChI=1S/C21H26F3N3O2/c1-11(10-28)25-20(29)13-7-16-14-5-4-6-17-19(14)15(8-18(16)26(3)9-13)12(2)27(17)21(22,23)24/h4-6,11,13,16,18,28H,7-10H2,1-3H3,(H,25,29)/t11?,13?,16?,18-/m1/s1
InChIKeyPWFUWPYRNCGIKY-SHEGYKQHSA-N
XLogP2.88
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

5-bromo-N-(1-hydroxypropan-2-yl)-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 123571382
(6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90251370
N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 76683662
(6aR,9R,10aR)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12940522
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90247734
(6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 138518466
N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
CID 138506849
N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 144653655
N-(1-hydroxypropan-2-yl)-4,5,7-trimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653620
(6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 70358545
(6aS,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 67750439
(6aR,9R,10aR)-N-cyclooctyl-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 67875562

Frequently Asked Questions

What is the IUPAC name of (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 144653632) is (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is Cc1c2c3c(cccc3n1C(F)(F)F)C1CC(C(=O)NC(C)CO)CN(C)[C@@H]1C2.
What is the InChIKey of (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is PWFUWPYRNCGIKY-SHEGYKQHSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-11(10-28)25-20(29)13-7-16-14-5-4-6-17-19(14)15(8-18(16)26(3)9-13)12(2)27(17)21(22,23)24/h4-6,11,13,16,18,28H,7-10H2,1-3H3,(H,25,29)/t11?,13?,16?,18-/m1/s1.
What are the key properties of (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 144653632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).