[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

C38H40N4O5 — CID 71548048

IUPAC[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
SMILESCCCCC(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)CC3N(C(=O)NCc4ccccc4)CCC(=O)N32)cc1
InChIInChI=1S/C38H40N4O5/c1-2-3-16-36(44)47-31-19-17-27(18-20-31)23-33-37(45)40(25-30-14-9-13-29-12-7-8-15-32(29)30)26-34-41(22-21-35(43)42(33)34)38(46)39-24-28-10-5-4-6-11-28/h4-15,17-20,33-34H,2-3,16,21-26H2,1H3,(H,39,46)/t33-,34?/m0/s1
InChIKeyAWVRPXJXQBMMCJ-CDRRMRQFSA-N
MW632.76 g/mol
LogP5.66
Rot. Bonds10

About [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

[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 (PubChem CID 71548048) has the molecular formula C38H40N4O5 and a molecular weight of 632.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID71548048
Molecular FormulaC38H40N4O5
Molecular Weight632.76 g/mol
Exact Mass632.30
IUPAC Name[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
SMILESCCCCC(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)CC3N(C(=O)NCc4ccccc4)CCC(=O)N32)cc1
InChIInChI=1S/C38H40N4O5/c1-2-3-16-36(44)47-31-19-17-27(18-20-31)23-33-37(45)40(25-30-14-9-13-29-12-7-8-15-32(29)30)26-34-41(22-21-35(43)42(33)34)38(46)39-24-28-10-5-4-6-11-28/h4-15,17-20,33-34H,2-3,16,21-26H2,1H3,(H,39,46)/t33-,34?/m0/s1
InChIKeyAWVRPXJXQBMMCJ-CDRRMRQFSA-N
XLogP5.66
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
(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
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
1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
CID 70993169
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
[4-[[(6S)-6-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2,3,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] nonanoate
CID 123986102
(6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 177372124
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
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-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
(6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 177372114

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)CC3N(C(=O)NCc4ccccc4)CCC(=O)N32)cc1.
What is the InChIKey of [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?
The InChIKey is AWVRPXJXQBMMCJ-CDRRMRQFSA-N. The full InChI is InChI=1S/C38H40N4O5/c1-2-3-16-36(44)47-31-19-17-27(18-20-31)23-33-37(45)40(25-30-14-9-13-29-12-7-8-15-32(29)30)26-34-41(22-21-35(43)42(33)34)38(46)39-24-28-10-5-4-6-11-28/h4-15,17-20,33-34H,2-3,16,21-26H2,1H3,(H,39,46)/t33-,34?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 632.76 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 71548048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).