(2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

C31H32N6O4 — CID 59204786

IUPAC(2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESC[C@@H]1CC(=O)N2[C@H](CN(Cc3cccc4cn[nH]c34)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1
InChIInChI=1S/C31H32N6O4/c1-20-14-28(39)37-26(15-21-10-12-25(38)13-11-21)30(40)35(18-24-9-5-8-23-17-33-34-29(23)24)19-27(37)36(20)31(41)32-16-22-6-3-2-4-7-22/h2-13,17,20,26-27,38H,14-16,18-19H2,1H3,(H,32,41)(H,33,34)/t20-,26+,27-/m1/s1
InChIKeyOYBOXPGXUSEMIT-JAMKYWPSSA-N
MW552.64 g/mol
LogP3.38
Rot. Bonds6

About (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

(2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 59204786) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
PubChem CID59204786
Molecular FormulaC31H32N6O4
Molecular Weight552.64 g/mol
Exact Mass552.25
IUPAC Name(2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESC[C@@H]1CC(=O)N2[C@H](CN(Cc3cccc4cn[nH]c34)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1
InChIInChI=1S/C31H32N6O4/c1-20-14-28(39)37-26(15-21-10-12-25(38)13-11-21)30(40)35(18-24-9-5-8-23-17-33-34-29(23)24)19-27(37)36(20)31(41)32-16-22-6-3-2-4-7-22/h2-13,17,20,26-27,38H,14-16,18-19H2,1H3,(H,32,41)(H,33,34)/t20-,26+,27-/m1/s1
InChIKeyOYBOXPGXUSEMIT-JAMKYWPSSA-N
XLogP3.38
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide with MolForge

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Related Compounds

(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
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 25263806
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methane
CID 160907463
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;molecular hydrogen
CID 157196512
(6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 90305234
(9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58477647
(2S,5S,8aS)-N-benzyl-2-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-(quinolin-5-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-1-carboxamide
CID 164728745
(6S,9aS)-N-[(4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887699
3-benzyl-1-[(5S)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-methylurea
CID 71194538
(6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59471535
N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylindazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 74438582
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59471530

Frequently Asked Questions

What is the IUPAC name of (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The IUPAC name of (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (CID 59204786) is (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.
What is the SMILES notation for (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The canonical SMILES for (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is C[C@@H]1CC(=O)N2[C@H](CN(Cc3cccc4cn[nH]c34)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1.
What is the InChIKey of (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The InChIKey is OYBOXPGXUSEMIT-JAMKYWPSSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-20-14-28(39)37-26(15-21-10-12-25(38)13-11-21)30(40)35(18-24-9-5-8-23-17-33-34-29(23)24)19-27(37)36(20)31(41)32-16-22-6-3-2-4-7-22/h2-13,17,20,26-27,38H,14-16,18-19H2,1H3,(H,32,41)(H,33,34)/t20-,26+,27-/m1/s1.
What are the key properties of (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
(2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 552.64 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 59204786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).