(4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine

C21H25F3N4O — CID 21056622

IUPAC(4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCCOc1nc(C)ccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)[C@@H]1CCNC[C@H]21
InChIInChI=1S/C21H25F3N4O/c1-4-29-20-17(6-5-12(2)26-20)27-13-9-14-15-11-25-8-7-18(15)28(3)19(14)16(10-13)21(22,23)24/h5-6,9-10,15,18,25,27H,4,7-8,11H2,1-3H3/t15-,18-/m1/s1
InChIKeyZJWPGQJQMRLLPA-CRAIPNDOSA-N
MW406.45 g/mol
LogP4.45
Rot. Bonds4

About (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine

(4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (PubChem CID 21056622) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound Name(4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
PubChem CID21056622
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name(4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCCOc1nc(C)ccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)[C@@H]1CCNC[C@H]21
InChIInChI=1S/C21H25F3N4O/c1-4-29-20-17(6-5-12(2)26-20)27-13-9-14-15-11-25-8-7-18(15)28(3)19(14)16(10-13)21(22,23)24/h5-6,9-10,15,18,25,27H,4,7-8,11H2,1-3H3/t15-,18-/m1/s1
InChIKeyZJWPGQJQMRLLPA-CRAIPNDOSA-N
XLogP4.45
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The IUPAC name of (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (CID 21056622) is (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine.
What is the SMILES notation for (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The canonical SMILES for (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is CCOc1nc(C)ccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)[C@@H]1CCNC[C@H]21.
What is the InChIKey of (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The InChIKey is ZJWPGQJQMRLLPA-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-4-29-20-17(6-5-12(2)26-20)27-13-9-14-15-11-25-8-7-18(15)28(3)19(14)16(10-13)21(22,23)24/h5-6,9-10,15,18,25,27H,4,7-8,11H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
(4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine has a molecular weight of 406.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-N-(2-ethoxy-6-methyl-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 21056622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).