(4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C28H36N4O4 — CID 93119679

IUPAC(4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@@H]1[C@H](C(=O)NCCc1ccccc1)C2
InChIInChI=1S/C28H36N4O4/c1-35-23-8-7-22-17-24(28(34)29-10-9-21-5-3-2-4-6-21)26-19-30(11-12-32(26)25(22)18-23)20-27(33)31-13-15-36-16-14-31/h2-8,18,24,26H,9-17,19-20H2,1H3,(H,29,34)/t24-,26-/m1/s1
InChIKeyKZDSZYIATZFPJN-AOYPEHQESA-N
MW492.62 g/mol
LogP1.58
Rot. Bonds7

About (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119679) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93119679
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@@H]1[C@H](C(=O)NCCc1ccccc1)C2
InChIInChI=1S/C28H36N4O4/c1-35-23-8-7-22-17-24(28(34)29-10-9-21-5-3-2-4-6-21)26-19-30(11-12-32(26)25(22)18-23)20-27(33)31-13-15-36-16-14-31/h2-8,18,24,26H,9-17,19-20H2,1H3,(H,29,34)/t24-,26-/m1/s1
InChIKeyKZDSZYIATZFPJN-AOYPEHQESA-N
XLogP1.58
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aR,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897851
(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
(4aR,5S)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897843
(4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119666
(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
(4aR,5R)-9-methoxy-3-(4-methylphenyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897893
(4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728738
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119851
(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
(4aS,5S)-N-benzyl-3-[(4-chlorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730501
3-[(4-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800911
(4aR,5R)-N-[2-(4-methoxyphenyl)ethyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730430

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93119679) is (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@@H]1[C@H](C(=O)NCCc1ccccc1)C2.
What is the InChIKey of (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is KZDSZYIATZFPJN-AOYPEHQESA-N. The full InChI is InChI=1S/C28H36N4O4/c1-35-23-8-7-22-17-24(28(34)29-10-9-21-5-3-2-4-6-21)26-19-30(11-12-32(26)25(22)18-23)20-27(33)31-13-15-36-16-14-31/h2-8,18,24,26H,9-17,19-20H2,1H3,(H,29,34)/t24-,26-/m1/s1.
What are the key properties of (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-9-methoxy-3-(2-morpholin-4-yl-2-oxoethyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).