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

C28H29F2N3O2 — CID 99728717

IUPAC(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1ccc(F)cc1)C2
InChIInChI=1S/C28H29F2N3O2/c1-35-24-11-6-21-14-25(28(34)31-16-19-2-7-22(29)8-3-19)27-18-32(12-13-33(27)26(21)15-24)17-20-4-9-23(30)10-5-20/h2-11,15,25,27H,12-14,16-18H2,1H3,(H,31,34)/t25-,27+/m0/s1
InChIKeyDMEJODBZYUEDRQ-AHKZPQOWSA-N
MW477.56 g/mol
LogP4.15
Rot. Bonds6

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

(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99728717) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is (4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99728717
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1ccc(F)cc1)C2
InChIInChI=1S/C28H29F2N3O2/c1-35-24-11-6-21-14-25(28(34)31-16-19-2-7-22(29)8-3-19)27-18-32(12-13-33(27)26(21)15-24)17-20-4-9-23(30)10-5-20/h2-11,15,25,27H,12-14,16-18H2,1H3,(H,31,34)/t25-,27+/m0/s1
InChIKeyDMEJODBZYUEDRQ-AHKZPQOWSA-N
XLogP4.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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,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)-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-benzyl-3-[(4-chlorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730501
(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728740
(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)-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897753
(4aS,5S)-3-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119083
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1ccc(F)cc1)C2.
What is the InChIKey of (4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is DMEJODBZYUEDRQ-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-35-24-11-6-21-14-25(28(34)31-16-19-2-7-22(29)8-3-19)27-18-32(12-13-33(27)26(21)15-24)17-20-4-9-23(30)10-5-20/h2-11,15,25,27H,12-14,16-18H2,1H3,(H,31,34)/t25-,27+/m0/s1.
What are the key properties of (4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99728717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).