(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

C27H30ClN3O2S — CID 93125508

IUPAC(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
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCCc1cccs1)C2
InChIInChI=1S/C27H30ClN3O2S/c1-33-22-9-6-20-15-24(27(32)29-11-10-23-3-2-14-34-23)26-18-30(12-13-31(26)25(20)16-22)17-19-4-7-21(28)8-5-19/h2-9,14,16,24,26H,10-13,15,17-18H2,1H3,(H,29,32)/t24-,26-/m1/s1
InChIKeyBJBXHKUAPONEOC-AOYPEHQESA-N
MW496.08 g/mol
LogP4.63
Rot. Bonds7

About (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

(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 (PubChem CID 93125508) has the molecular formula C27H30ClN3O2S and a molecular weight of 496.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93125508
Molecular FormulaC27H30ClN3O2S
Molecular Weight496.08 g/mol
Exact Mass495.17
IUPAC Name(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
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCCc1cccs1)C2
InChIInChI=1S/C27H30ClN3O2S/c1-33-22-9-6-20-15-24(27(32)29-11-10-23-3-2-14-34-23)26-18-30(12-13-31(26)25(20)16-22)17-19-4-7-21(28)8-5-19/h2-9,14,16,24,26H,10-13,15,17-18H2,1H3,(H,29,32)/t24-,26-/m1/s1
InChIKeyBJBXHKUAPONEOC-AOYPEHQESA-N
XLogP4.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.08
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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
(4aR,5S)-3-[(4-chlorophenyl)methyl]-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898893
(4aS,5S)-N-benzyl-3-[(4-chlorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730501
3-[(4-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800911
(4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728738
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119851
(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
(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)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125522
(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728717
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125512
(4aR,5R)-N-benzyl-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897833

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@@H]1[C@H](C(=O)NCCc1cccs1)C2.
What is the InChIKey of (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?
The InChIKey is BJBXHKUAPONEOC-AOYPEHQESA-N. The full InChI is InChI=1S/C27H30ClN3O2S/c1-33-22-9-6-20-15-24(27(32)29-11-10-23-3-2-14-34-23)26-18-30(12-13-31(26)25(20)16-22)17-19-4-7-21(28)8-5-19/h2-9,14,16,24,26H,10-13,15,17-18H2,1H3,(H,29,32)/t24-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.08 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93125508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).