(4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H26FN5O2 — CID 93125558

IUPAC(4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(c3cnccn3)C[C@@H]1[C@H](C(=O)NCc1ccc(F)cc1)C2
InChIInChI=1S/C25H26FN5O2/c1-33-20-7-4-18-12-21(25(32)29-14-17-2-5-19(26)6-3-17)23-16-30(24-15-27-8-9-28-24)10-11-31(23)22(18)13-20/h2-9,13,15,21,23H,10-12,14,16H2,1H3,(H,29,32)/t21-,23-/m1/s1
InChIKeyOCMPGTANAGIBQD-FYYLOGMGSA-N
MW447.51 g/mol
LogP2.81
Rot. Bonds5

About (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93125558) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93125558
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name(4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(c3cnccn3)C[C@@H]1[C@H](C(=O)NCc1ccc(F)cc1)C2
InChIInChI=1S/C25H26FN5O2/c1-33-20-7-4-18-12-21(25(32)29-14-17-2-5-19(26)6-3-17)23-16-30(24-15-27-8-9-28-24)10-11-31(23)22(18)13-20/h2-9,13,15,21,23H,10-12,14,16H2,1H3,(H,29,32)/t21-,23-/m1/s1
InChIKeyOCMPGTANAGIBQD-FYYLOGMGSA-N
XLogP2.81
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aR,5S)-9-methoxy-N-prop-2-enyl-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731450
(4aR,5R)-N-benzyl-3-(4-fluorophenyl)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
(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
(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)-9-methoxy-3-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897933
(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
(4aS,5S)-N-benzyl-9-methoxy-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730239
(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
(4aS,5S)-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428146
(4aS,5R)-3-(4-fluorophenyl)-9-methoxy-N-(2-piperidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125486
(4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898021
(4aR,5R)-8-nitro-3-pyrazin-2-yl-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118999

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93125558) is (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(c3cnccn3)C[C@@H]1[C@H](C(=O)NCc1ccc(F)cc1)C2.
What is the InChIKey of (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is OCMPGTANAGIBQD-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-33-20-7-4-18-12-21(25(32)29-14-17-2-5-19(26)6-3-17)23-16-30(24-15-27-8-9-28-24)10-11-31(23)22(18)13-20/h2-9,13,15,21,23H,10-12,14,16H2,1H3,(H,29,32)/t21-,23-/m1/s1.
What are the key properties of (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-N-[(4-fluorophenyl)methyl]-9-methoxy-3-pyrazin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93125558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).