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

C26H29N3O2S — CID 100898869

IUPAC(4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(c3ccccc3)C[C@H]1[C@H](C(=O)NCCc1cccs1)C2
InChIInChI=1S/C26H29N3O2S/c1-31-21-10-9-19-16-23(26(30)27-12-11-22-8-5-15-32-22)25-18-28(20-6-3-2-4-7-20)13-14-29(25)24(19)17-21/h2-10,15,17,23,25H,11-14,16,18H2,1H3,(H,27,30)/t23-,25+/m1/s1
InChIKeyRNPYIIHNVGVQTG-NOZRDPDXSA-N
MW447.60 g/mol
LogP3.98
Rot. Bonds6

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

(4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 100898869) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is (4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID100898869
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name(4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(c3ccccc3)C[C@H]1[C@H](C(=O)NCCc1cccs1)C2
InChIInChI=1S/C26H29N3O2S/c1-31-21-10-9-19-16-23(26(30)27-12-11-22-8-5-15-32-22)25-18-28(20-6-3-2-4-7-20)13-14-29(25)24(19)17-21/h2-10,15,17,23,25H,11-14,16,18H2,1H3,(H,27,30)/t23-,25+/m1/s1
InChIKeyRNPYIIHNVGVQTG-NOZRDPDXSA-N
XLogP3.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125483
(4aS,5R)-9-methoxy-3-(2-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125456
(4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624029
(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
(4aS,5R)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125508
(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-[2-(4-methoxyphenyl)ethyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730430
(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)-3-(5-chloro-2-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623962
(4aS,5R)-3-(2-fluorophenyl)-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122929
(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119605
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(c3ccccc3)C[C@H]1[C@H](C(=O)NCCc1cccs1)C2.
What is the InChIKey of (4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is RNPYIIHNVGVQTG-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-31-21-10-9-19-16-23(26(30)27-12-11-22-8-5-15-32-22)25-18-28(20-6-3-2-4-7-20)13-14-29(25)24(19)17-21/h2-10,15,17,23,25H,11-14,16,18H2,1H3,(H,27,30)/t23-,25+/m1/s1.
What are the key properties of (4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-9-methoxy-3-phenyl-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 100898869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).