(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C26H34F3N3O3S — CID 70800808

IUPAC(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCS(=O)(=O)N1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C26H34F3N3O3S/c1-2-36(33,34)32-14-12-31(13-15-32)17-20-9-10-21-24(18-6-4-3-5-7-18)30-23-11-8-19(26(27,28)29)16-22(23)25(21)35-20/h3-6,8,11,16,18,20-21,24-25,30H,2,7,9-10,12-15,17H2,1H3/t18?,20-,21+,24+,25+/m1/s1
InChIKeyMJWPYEIIOKCKML-AKBMTKPVSA-N
MW525.64 g/mol
LogP4.44
Rot. Bonds5

About (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 70800808) has the molecular formula C26H34F3N3O3S and a molecular weight of 525.64 g/mol. Its IUPAC name is (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID70800808
Molecular FormulaC26H34F3N3O3S
Molecular Weight525.64 g/mol
Exact Mass525.23
IUPAC Name(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCS(=O)(=O)N1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C26H34F3N3O3S/c1-2-36(33,34)32-14-12-31(13-15-32)17-20-9-10-21-24(18-6-4-3-5-7-18)30-23-11-8-19(26(27,28)29)16-22(23)25(21)35-20/h3-6,8,11,16,18,20-21,24-25,30H,2,7,9-10,12-15,17H2,1H3/t18?,20-,21+,24+,25+/m1/s1
InChIKeyMJWPYEIIOKCKML-AKBMTKPVSA-N
XLogP4.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 70800808) is (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCS(=O)(=O)N1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1.
What is the InChIKey of (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is MJWPYEIIOKCKML-AKBMTKPVSA-N. The full InChI is InChI=1S/C26H34F3N3O3S/c1-2-36(33,34)32-14-12-31(13-15-32)17-20-9-10-21-24(18-6-4-3-5-7-18)30-23-11-8-19(26(27,28)29)16-22(23)25(21)35-20/h3-6,8,11,16,18,20-21,24-25,30H,2,7,9-10,12-15,17H2,1H3/t18?,20-,21+,24+,25+/m1/s1.
What are the key properties of (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 525.64 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 70800808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).