(4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H29N3O4 — CID 99731672

IUPAC(4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-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)NCc1ccco1)C2
InChIInChI=1S/C26H29N3O4/c1-31-19-10-9-18-14-21(26(30)27-16-20-6-5-13-33-20)24-17-28(11-12-29(24)23(18)15-19)22-7-3-4-8-25(22)32-2/h3-10,13,15,21,24H,11-12,14,16-17H2,1-2H3,(H,27,30)/t21-,24+/m0/s1
InChIKeyLCYSOTKWUIFBSC-XUZZJYLKSA-N
MW447.54 g/mol
LogP3.48
Rot. Bonds6

About (4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99731672) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99731672
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-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)NCc1ccco1)C2
InChIInChI=1S/C26H29N3O4/c1-31-19-10-9-18-14-21(26(30)27-16-20-6-5-13-33-20)24-17-28(11-12-29(24)23(18)15-19)22-7-3-4-8-25(22)32-2/h3-10,13,15,21,24H,11-12,14,16-17H2,1-2H3,(H,27,30)/t21-,24+/m0/s1
InChIKeyLCYSOTKWUIFBSC-XUZZJYLKSA-N
XLogP3.48
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-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,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-benzyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
3-(2-methoxyphenyl)-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803459
(4aS,5S)-3-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428061
3-(2-methoxyphenyl)-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800753
4-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106508
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)-9-methoxy-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730688
(4aR,5S)-9-methoxy-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119594
(4aR,5R)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728312

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-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)NCc1ccco1)C2.
What is the InChIKey of (4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is LCYSOTKWUIFBSC-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-31-19-10-9-18-14-21(26(30)27-16-20-6-5-13-33-20)24-17-28(11-12-29(24)23(18)15-19)22-7-3-4-8-25(22)32-2/h3-10,13,15,21,24H,11-12,14,16-17H2,1-2H3,(H,27,30)/t21-,24+/m0/s1.
What are the key properties of (4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-N-(furan-2-ylmethyl)-9-methoxy-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99731672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).