(4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C24H29N3O2 — CID 93118755

IUPAC(4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC1CC1)[C@H]1Cc2ccccc2N2CCN(CCOc3ccccc3)C[C@@H]12
InChIInChI=1S/C24H29N3O2/c28-24(25-19-10-11-19)21-16-18-6-4-5-9-22(18)27-13-12-26(17-23(21)27)14-15-29-20-7-2-1-3-8-20/h1-9,19,21,23H,10-17H2,(H,25,28)/t21-,23-/m0/s1
InChIKeyGINNXDMPBGHAJA-GMAHTHKFSA-N
MW391.51 g/mol
LogP2.71
Rot. Bonds6

About (4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118755) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93118755
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name(4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NC1CC1)[C@H]1Cc2ccccc2N2CCN(CCOc3ccccc3)C[C@@H]12
InChIInChI=1S/C24H29N3O2/c28-24(25-19-10-11-19)21-16-18-6-4-5-9-22(18)27-13-12-26(17-23(21)27)14-15-29-20-7-2-1-3-8-20/h1-9,19,21,23H,10-17H2,(H,25,28)/t21-,23-/m0/s1
InChIKeyGINNXDMPBGHAJA-GMAHTHKFSA-N
XLogP2.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800847
N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801117
(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
N-cyclopropyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800756
(4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624066
N-cyclopropyl-3-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 34188101
[(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99728410
[(4aR,5S)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 93119249
(4aS,5S)-3-benzyl-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624140
[(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 99728418
N-(4-methylcyclohexyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 39746892
(4aS,5R)-N-benzyl-3-[(4-chlorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118665

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93118755) is (4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NC1CC1)[C@H]1Cc2ccccc2N2CCN(CCOc3ccccc3)C[C@@H]12.
What is the InChIKey of (4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is GINNXDMPBGHAJA-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-24(25-19-10-11-19)21-16-18-6-4-5-9-22(18)27-13-12-26(17-23(21)27)14-15-29-20-7-2-1-3-8-20/h1-9,19,21,23H,10-17H2,(H,25,28)/t21-,23-/m0/s1.
What are the key properties of (4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 391.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-N-cyclopropyl-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).