[(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone

C24H29N3O2 — CID 99730054

IUPAC[(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc2c(c1)N1CCN(c3ccccc3)C[C@@H]1[C@@H](C(=O)N1CCCC1)C2
InChIInChI=1S/C24H29N3O2/c1-29-20-10-9-18-15-21(24(28)25-11-5-6-12-25)23-17-26(19-7-3-2-4-8-19)13-14-27(23)22(18)16-20/h2-4,7-10,16,21,23H,5-6,11-15,17H2,1H3/t21-,23+/m0/s1
InChIKeyQMLUULNDLYVCDF-JTHBVZDNSA-N
MW391.51 g/mol
LogP3.19
Rot. Bonds3

About [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone

[(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 99730054) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID99730054
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name[(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc2c(c1)N1CCN(c3ccccc3)C[C@@H]1[C@@H](C(=O)N1CCCC1)C2
InChIInChI=1S/C24H29N3O2/c1-29-20-10-9-18-15-21(24(28)25-11-5-6-12-25)23-17-26(19-7-3-2-4-8-19)13-14-27(23)22(18)16-20/h2-4,7-10,16,21,23H,5-6,11-15,17H2,1H3/t21-,23+/m0/s1
InChIKeyQMLUULNDLYVCDF-JTHBVZDNSA-N
XLogP3.19
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

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
(4aS,5S)-N-benzyl-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730239
(4aR,5S)-9-methoxy-3-(4-methylphenyl)-N-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119683
N-cyclohexyl-9-methoxy-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42804777
(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)-N-benzyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
(4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898869
(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)-9-methoxy-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730688
(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,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)-N-cyclohexyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898820

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone (CID 99730054) is [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone is COc1ccc2c(c1)N1CCN(c3ccccc3)C[C@@H]1[C@@H](C(=O)N1CCCC1)C2.
What is the InChIKey of [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QMLUULNDLYVCDF-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-29-20-10-9-18-15-21(24(28)25-11-5-6-12-25)23-17-26(19-7-3-2-4-8-19)13-14-27(23)22(18)16-20/h2-4,7-10,16,21,23H,5-6,11-15,17H2,1H3/t21-,23+/m0/s1.
What are the key properties of [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone?
[(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 391.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S)-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 99730054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).