[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate

C34H32N4O5 — CID 89494501

IUPAC[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate
SMILESO=COc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@@H]3N(C(=O)NCc4ccccc4)CCC(=O)N32)cc1
InChIInChI=1S/C34H32N4O5/c39-23-43-28-15-13-24(14-16-28)19-30-33(41)36(21-27-11-6-10-26-9-4-5-12-29(26)27)22-31-37(18-17-32(40)38(30)31)34(42)35-20-25-7-2-1-3-8-25/h1-16,23,30-31H,17-22H2,(H,35,42)/t30-,31+/m0/s1
InChIKeyLZWUYPSMAQIFJG-IOWSJCHKSA-N
MW576.65 g/mol
LogP4.10
Rot. Bonds8

About [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate

[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate (PubChem CID 89494501) has the molecular formula C34H32N4O5 and a molecular weight of 576.65 g/mol. Its IUPAC name is [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate.

Molecular Properties

Compound Name[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate
PubChem CID89494501
Molecular FormulaC34H32N4O5
Molecular Weight576.65 g/mol
Exact Mass576.24
IUPAC Name[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate
SMILESO=COc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@@H]3N(C(=O)NCc4ccccc4)CCC(=O)N32)cc1
InChIInChI=1S/C34H32N4O5/c39-23-43-28-15-13-24(14-16-28)19-30-33(41)36(21-27-11-6-10-26-9-4-5-12-29(26)27)22-31-37(18-17-32(40)38(30)31)34(42)35-20-25-7-2-1-3-8-25/h1-16,23,30-31H,17-22H2,(H,35,42)/t30-,31+/m0/s1
InChIKeyLZWUYPSMAQIFJG-IOWSJCHKSA-N
XLogP4.10
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate with MolForge

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Related Compounds

(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
[4-[[(6S)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] pentanoate
CID 71548048
N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide
CID 77244796
(6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89386928
1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea
CID 16725486
N-benzyl-6-[(4-hydroxyphenyl)methyl]-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 140634491
1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea
CID 71189404
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
1-[(5S,8aS)-5-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
CID 89168600
2-[1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 66788199
1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 16725423

Frequently Asked Questions

What is the IUPAC name of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate?
The IUPAC name of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate (CID 89494501) is [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate.
What is the SMILES notation for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate?
The canonical SMILES for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate is O=COc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@@H]3N(C(=O)NCc4ccccc4)CCC(=O)N32)cc1.
What is the InChIKey of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate?
The InChIKey is LZWUYPSMAQIFJG-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H32N4O5/c39-23-43-28-15-13-24(14-16-28)19-30-33(41)36(21-27-11-6-10-26-9-4-5-12-29(26)27)22-31-37(18-17-32(40)38(30)31)34(42)35-20-25-7-2-1-3-8-25/h1-16,23,30-31H,17-22H2,(H,35,42)/t30-,31+/m0/s1.
What are the key properties of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate?
[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate has a molecular weight of 576.65 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate is sourced from PubChem (CID 89494501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).