(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

C32H31N5O5 — CID 164728745

IUPAC(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
SMILESO=C1[C@H](Cc2ccc(O)cc2)N2C(=O)[C@H](CO)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12
InChIInChI=1S/C32H31N5O5/c38-20-28-31(41)36-27(16-21-11-13-24(39)14-12-21)30(40)35(18-23-8-4-10-26-25(23)9-5-15-33-26)19-29(36)37(28)32(42)34-17-22-6-2-1-3-7-22/h1-15,27-29,38-39H,16-20H2,(H,34,42)/t27-,28-,29-/m0/s1
InChIKeyQPGROLKNXLXMEQ-AWCRTANDSA-N
MW565.63 g/mol
LogP2.63
Rot. Bonds7

About (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

(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 (PubChem CID 164728745) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164728745
Molecular FormulaC32H31N5O5
Molecular Weight565.63 g/mol
Exact Mass565.23
IUPAC Name(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
SMILESO=C1[C@H](Cc2ccc(O)cc2)N2C(=O)[C@H](CO)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12
InChIInChI=1S/C32H31N5O5/c38-20-28-31(41)36-27(16-21-11-13-24(39)14-12-21)30(40)35(18-23-8-4-10-26-25(23)9-5-15-33-26)19-29(36)37(28)32(42)34-17-22-6-2-1-3-7-22/h1-15,27-29,38-39H,16-20H2,(H,34,42)/t27-,28-,29-/m0/s1
InChIKeyQPGROLKNXLXMEQ-AWCRTANDSA-N
XLogP2.63
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-(quinolin-5-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
CID 89302258
(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
(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
(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-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887859
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145776
(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
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 161107709
(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)-N-benzyl-8-[(5-chloroquinolin-8-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;methane
CID 159906025
(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143144897
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)[C@H](CO)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12.
What is the InChIKey of (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?
The InChIKey is QPGROLKNXLXMEQ-AWCRTANDSA-N. The full InChI is InChI=1S/C32H31N5O5/c38-20-28-31(41)36-27(16-21-11-13-24(39)14-12-21)30(40)35(18-23-8-4-10-26-25(23)9-5-15-33-26)19-29(36)37(28)32(42)34-17-22-6-2-1-3-7-22/h1-15,27-29,38-39H,16-20H2,(H,34,42)/t27-,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.63 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164728745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).