(6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C34H40N6O4 — CID 160698430

IUPAC(6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCN1CC(=O)N2C(CN(Cc3ccccn3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C34H40N6O4/c1-36-24-33(43)39-30(19-25-10-12-29(41)13-11-25)34(44)38(22-28-9-5-6-16-35-28)23-31(39)40(36)32(42)20-26-14-17-37(18-15-26)21-27-7-3-2-4-8-27/h2-13,16,26,30-31,41H,14-15,17-24H2,1H3/t30-,31?/m0/s1
InChIKeyRQHIPWPOZLYQTA-FSRLHOSWSA-N
MW596.73 g/mol
LogP2.89
Rot. Bonds8

About (6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

(6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 160698430) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is (6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

Compound Name(6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
PubChem CID160698430
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name(6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCN1CC(=O)N2C(CN(Cc3ccccn3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C34H40N6O4/c1-36-24-33(43)39-30(19-25-10-12-29(41)13-11-25)34(44)38(22-28-9-5-6-16-35-28)23-31(39)40(36)32(42)20-26-14-17-37(18-15-26)21-27-7-3-2-4-8-27/h2-13,16,26,30-31,41H,14-15,17-24H2,1H3/t30-,31?/m0/s1
InChIKeyRQHIPWPOZLYQTA-FSRLHOSWSA-N
XLogP2.89
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-methylimidazol-2-yl)methyl]-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 159176306
(6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 58477623
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888165
(6S,9aS)-N-benzyl-8-[(4-fluoronaphthalen-1-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889500
(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-8-[[2-(trifluoromethoxy)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 58477633
(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1-[(3S)-3-phenylbutanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 159233110
(6S,9aS)-N-benzyl-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661
(6S,9aS)-N-benzyl-8-hexyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889290
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-methylbenzotriazol-4-yl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889423
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(2-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888644
(6S,9aR)-N-benzyl-8-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11614126
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888145

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The IUPAC name of (6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 160698430) is (6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.
What is the SMILES notation for (6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The canonical SMILES for (6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is CN1CC(=O)N2C(CN(Cc3ccccn3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)CC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The InChIKey is RQHIPWPOZLYQTA-FSRLHOSWSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-36-24-33(43)39-30(19-25-10-12-29(41)13-11-25)34(44)38(22-28-9-5-6-16-35-28)23-31(39)40(36)32(42)20-26-14-17-37(18-15-26)21-27-7-3-2-4-8-27/h2-13,16,26,30-31,41H,14-15,17-24H2,1H3/t30-,31?/m0/s1.
What are the key properties of (6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
(6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 596.73 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[2-(1-benzylpiperidin-4-yl)acetyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 160698430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).