(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H35FN4O2 — CID 93125486

IUPAC(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCN1CCCCC1)C2
InChIInChI=1S/C27H35FN4O2/c1-34-23-10-5-20-17-24(27(33)29-11-14-30-12-3-2-4-13-30)26-19-31(15-16-32(26)25(20)18-23)22-8-6-21(28)7-9-22/h5-10,18,24,26H,2-4,11-17,19H2,1H3,(H,29,33)/t24-,26-/m1/s1
InChIKeyMCHQBCMUEZVFEE-AOYPEHQESA-N
MW466.60 g/mol
LogP3.30
Rot. Bonds6

About (4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93125486) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is (4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93125486
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCN1CCCCC1)C2
InChIInChI=1S/C27H35FN4O2/c1-34-23-10-5-20-17-24(27(33)29-11-14-30-12-3-2-4-13-30)26-19-31(15-16-32(26)25(20)18-23)22-8-6-21(28)7-9-22/h5-10,18,24,26H,2-4,11-17,19H2,1H3,(H,29,33)/t24-,26-/m1/s1
InChIKeyMCHQBCMUEZVFEE-AOYPEHQESA-N
XLogP3.30
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,5S)-3-(4-fluorophenyl)-9-methoxy-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730512
(4aR,5R)-N-benzyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
(4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898820
(4aS,5R)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125480
(4aR,5R)-9-methoxy-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730688
(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125483
(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119605
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125512
(4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898893
(4aS,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623847
(4aR,5S)-9-methoxy-N-(2-methoxyethyl)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119685
(4aR,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898948

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93125486) is (4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCN1CCCCC1)C2.
What is the InChIKey of (4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is MCHQBCMUEZVFEE-AOYPEHQESA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-34-23-10-5-20-17-24(27(33)29-11-14-30-12-3-2-4-13-30)26-19-31(15-16-32(26)25(20)18-23)22-8-6-21(28)7-9-22/h5-10,18,24,26H,2-4,11-17,19H2,1H3,(H,29,33)/t24-,26-/m1/s1.
What are the key properties of (4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93125486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).