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

C25H30F3N3O — CID 58956510

IUPAC(2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C25H30F3N3O/c1-30-11-13-31(14-12-30)16-19-8-9-20-23(17-5-3-2-4-6-17)29-22-10-7-18(25(26,27)28)15-21(22)24(20)32-19/h2-7,10,15,19-20,23-24,29H,8-9,11-14,16H2,1H3/t19-,20+,23+,24+/m1/s1
InChIKeyCMTFJGILOMAYTE-SHBJFUFKSA-N
MW445.53 g/mol
LogP4.96
Rot. Bonds3

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

(2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956510) has the molecular formula C25H30F3N3O and a molecular weight of 445.53 g/mol. Its IUPAC name is (2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956510
Molecular FormulaC25H30F3N3O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name(2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C25H30F3N3O/c1-30-11-13-31(14-12-30)16-19-8-9-20-23(17-5-3-2-4-6-17)29-22-10-7-18(25(26,27)28)15-21(22)24(20)32-19/h2-7,10,15,19-20,23-24,29H,8-9,11-14,16H2,1H3/t19-,20+,23+,24+/m1/s1
InChIKeyCMTFJGILOMAYTE-SHBJFUFKSA-N
XLogP4.96
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-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,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956510) is (2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of (2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is CMTFJGILOMAYTE-SHBJFUFKSA-N. The full InChI is InChI=1S/C25H30F3N3O/c1-30-11-13-31(14-12-30)16-19-8-9-20-23(17-5-3-2-4-6-17)29-22-10-7-18(25(26,27)28)15-21(22)24(20)32-19/h2-7,10,15,19-20,23-24,29H,8-9,11-14,16H2,1H3/t19-,20+,23+,24+/m1/s1.
What are the key properties of (2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 445.53 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,5R,10bS)-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).