(4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H29N3O2 — CID 93119683

IUPAC(4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(c3ccc(C)cc3)C[C@H]1[C@@H](C(=O)Nc1ccccc1)C2
InChIInChI=1S/C27H29N3O2/c1-19-8-11-22(12-9-19)29-14-15-30-25-17-23(32-2)13-10-20(25)16-24(26(30)18-29)27(31)28-21-6-4-3-5-7-21/h3-13,17,24,26H,14-16,18H2,1-2H3,(H,28,31)/t24-,26-/m0/s1
InChIKeyHRQKTIVWAJOMSF-AHWVRZQESA-N
MW427.55 g/mol
LogP4.51
Rot. Bonds4

About (4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119683) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93119683
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name(4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(c3ccc(C)cc3)C[C@H]1[C@@H](C(=O)Nc1ccccc1)C2
InChIInChI=1S/C27H29N3O2/c1-19-8-11-22(12-9-19)29-14-15-30-25-17-23(32-2)13-10-20(25)16-24(26(30)18-29)27(31)28-21-6-4-3-5-7-21/h3-13,17,24,26H,14-16,18H2,1-2H3,(H,28,31)/t24-,26-/m0/s1
InChIKeyHRQKTIVWAJOMSF-AHWVRZQESA-N
XLogP4.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(4aS,5R)-9-methoxy-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897892
(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,5R)-N-cyclopropyl-9-methoxy-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129427391
(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-(4-methylphenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898922
(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)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
[(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone
CID 99730054
(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
N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42804777
1-[4-[(4aS,5R)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone
CID 93119837

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93119683) is (4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(c3ccc(C)cc3)C[C@H]1[C@@H](C(=O)Nc1ccccc1)C2.
What is the InChIKey of (4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is HRQKTIVWAJOMSF-AHWVRZQESA-N. The full InChI is InChI=1S/C27H29N3O2/c1-19-8-11-22(12-9-19)29-14-15-30-25-17-23(32-2)13-10-20(25)16-24(26(30)18-29)27(31)28-21-6-4-3-5-7-21/h3-13,17,24,26H,14-16,18H2,1-2H3,(H,28,31)/t24-,26-/m0/s1.
What are the key properties of (4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).