(4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H39N5O3 — CID 93122894

IUPAC(4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@H]1Cc2ccccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12
InChIInChI=1S/C26H39N5O3/c32-25(30-10-3-4-11-30)20-29-12-13-31-23-7-2-1-6-21(23)18-22(24(31)19-29)26(33)27-8-5-9-28-14-16-34-17-15-28/h1-2,6-7,22,24H,3-5,8-20H2,(H,27,33)/t22-,24+/m0/s1
InChIKeyMBXXJHWVRFOMKV-LADGPHEKSA-N
MW469.63 g/mol
LogP0.81
Rot. Bonds7

About (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93122894) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93122894
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name(4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@H]1Cc2ccccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12
InChIInChI=1S/C26H39N5O3/c32-25(30-10-3-4-11-30)20-29-12-13-31-23-7-2-1-6-21(23)18-22(24(31)19-29)26(33)27-8-5-9-28-14-16-34-17-15-28/h1-2,6-7,22,24H,3-5,8-20H2,(H,27,33)/t22-,24+/m0/s1
InChIKeyMBXXJHWVRFOMKV-LADGPHEKSA-N
XLogP0.81
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aS,5S)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122992
(4aR,5R)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122973
(4aR,5S)-N-(3-morpholin-4-ylpropyl)-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122972
(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
(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)-3-(3-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123003
(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,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,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
(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,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129424357
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624249

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93122894) is (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCCCN1CCOCC1)[C@H]1Cc2ccccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12.
What is the InChIKey of (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is MBXXJHWVRFOMKV-LADGPHEKSA-N. The full InChI is InChI=1S/C26H39N5O3/c32-25(30-10-3-4-11-30)20-29-12-13-31-23-7-2-1-6-21(23)18-22(24(31)19-29)26(33)27-8-5-9-28-14-16-34-17-15-28/h1-2,6-7,22,24H,3-5,8-20H2,(H,27,33)/t22-,24+/m0/s1.
What are the key properties of (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 469.63 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-N-(3-morpholin-4-ylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93122894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).