(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

C26H33N5O4 — CID 100897843

IUPAC(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
SMILESCOc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@H]1[C@@H](C(=O)NCc1ccncc1)C2
InChIInChI=1S/C26H33N5O4/c1-34-21-3-2-20-14-22(26(33)28-16-19-4-6-27-7-5-19)24-17-29(8-9-31(24)23(20)15-21)18-25(32)30-10-12-35-13-11-30/h2-7,15,22,24H,8-14,16-18H2,1H3,(H,28,33)/t22-,24-/m0/s1
InChIKeyFWLXQHQEXDEWHO-UPVQGACJSA-N
MW479.58 g/mol
LogP0.93
Rot. Bonds6

About (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

(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 (PubChem CID 100897843) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100897843
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name(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
SMILESCOc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@H]1[C@@H](C(=O)NCc1ccncc1)C2
InChIInChI=1S/C26H33N5O4/c1-34-21-3-2-20-14-22(26(33)28-16-19-4-6-27-7-5-19)24-17-29(8-9-31(24)23(20)15-21)18-25(32)30-10-12-35-13-11-30/h2-7,15,22,24H,8-14,16-18H2,1H3,(H,28,33)/t22-,24-/m0/s1
InChIKeyFWLXQHQEXDEWHO-UPVQGACJSA-N
XLogP0.93
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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-(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,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
(4aS,5R)-3-(2-morpholin-4-yl-2-oxoethyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118746
(4aS,5S)-3-(2-morpholin-4-yl-2-oxoethyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118745
(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728717
(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
(4aS,5S)-N-benzyl-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730239
(4aR,5R)-N-benzyl-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897833
(4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428146

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@H]1[C@@H](C(=O)NCc1ccncc1)C2.
What is the InChIKey of (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?
The InChIKey is FWLXQHQEXDEWHO-UPVQGACJSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-34-21-3-2-20-14-22(26(33)28-16-19-4-6-27-7-5-19)24-17-29(8-9-31(24)23(20)15-21)18-25(32)30-10-12-35-13-11-30/h2-7,15,22,24H,8-14,16-18H2,1H3,(H,28,33)/t22-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.58 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100897843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).