(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

C27H31N3O3S — CID 93125456

IUPAC(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
SMILESCOc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@@H]1[C@H](C(=O)NCCc1cccs1)C2
InChIInChI=1S/C27H31N3O3S/c1-32-20-10-9-19-16-22(27(31)28-12-11-21-6-5-15-34-21)25-18-29(13-14-30(25)24(19)17-20)23-7-3-4-8-26(23)33-2/h3-10,15,17,22,25H,11-14,16,18H2,1-2H3,(H,28,31)/t22-,25-/m1/s1
InChIKeyYOQKXNHEUUKQEL-RCZVLFRGSA-N
MW477.63 g/mol
LogP3.99
Rot. Bonds7

About (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

(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 (PubChem CID 93125456) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93125456
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name(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
SMILESCOc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@@H]1[C@H](C(=O)NCCc1cccs1)C2
InChIInChI=1S/C27H31N3O3S/c1-32-20-10-9-19-16-22(27(31)28-12-11-21-6-5-15-34-21)25-18-29(13-14-30(25)24(19)17-20)23-7-3-4-8-26(23)33-2/h3-10,15,17,22,25H,11-14,16,18H2,1-2H3,(H,28,31)/t22-,25-/m1/s1
InChIKeyYOQKXNHEUUKQEL-RCZVLFRGSA-N
XLogP3.99
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(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-[(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-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731672
(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
3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801229
(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
3-(2-methoxyphenyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800753
(4aR,5R)-9-methoxy-3-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897933
(4aS,5R)-3-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98383407
(4aS,5R)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119262

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@@H]1[C@H](C(=O)NCCc1cccs1)C2.
What is the InChIKey of (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?
The InChIKey is YOQKXNHEUUKQEL-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-32-20-10-9-19-16-22(27(31)28-12-11-21-6-5-15-34-21)25-18-29(13-14-30(25)24(19)17-20)23-7-3-4-8-26(23)33-2/h3-10,15,17,22,25H,11-14,16,18H2,1-2H3,(H,28,31)/t22-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.63 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93125456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).