(4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C23H29F3N4O3 — CID 93119510

IUPAC(4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12
InChIInChI=1S/C23H29F3N4O3/c24-23(25,26)16-1-4-19-15(11-16)12-18(22(32)27-17-2-3-17)20-13-28(5-6-30(19)20)14-21(31)29-7-9-33-10-8-29/h1,4,11,17-18,20H,2-3,5-10,12-14H2,(H,27,32)/t18-,20-/m1/s1
InChIKeyORFUTUHFGMNHSP-UYAOXDASSA-N
MW466.50 g/mol
LogP1.51
Rot. Bonds4

About (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119510) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93119510
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC Name(4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12
InChIInChI=1S/C23H29F3N4O3/c24-23(25,26)16-1-4-19-15(11-16)12-18(22(32)27-17-2-3-17)20-13-28(5-6-30(19)20)14-21(31)29-7-9-33-10-8-29/h1,4,11,17-18,20H,2-3,5-10,12-14H2,(H,27,32)/t18-,20-/m1/s1
InChIKeyORFUTUHFGMNHSP-UYAOXDASSA-N
XLogP1.51
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

N-butan-2-yl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801113
2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone
CID 93123712
(4aR,5S)-N-cyclohexyl-3-(2-morpholin-4-yl-2-oxoethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123087
(4aS,5R)-N-cyclopropyl-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119678
(4aS,5S)-3-benzyl-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624140
(4aS,5S)-N-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624006
(4aS,5S)-3-(2-chlorophenyl)-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624034
[(4aS,5S)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 98623818
(4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624168
(4aR,5R)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123596
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119417
[(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 100897951

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93119510) is (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12.
What is the InChIKey of (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is ORFUTUHFGMNHSP-UYAOXDASSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c24-23(25,26)16-1-4-19-15(11-16)12-18(22(32)27-17-2-3-17)20-13-28(5-6-30(19)20)14-21(31)29-7-9-33-10-8-29/h1,4,11,17-18,20H,2-3,5-10,12-14H2,(H,27,32)/t18-,20-/m1/s1.
What are the key properties of (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-N-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).