[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

C42H48N4O5 — CID 123986102

IUPAC[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
SMILESCCCCCCCCC(=O)Oc1ccc(C[C@]2(C(=O)NCc3ccccc3)C(=O)N(Cc3cccc4ccccc34)CC3NCCC(=O)N32)cc1
InChIInChI=1S/C42H48N4O5/c1-2-3-4-5-6-10-20-39(48)51-35-23-21-31(22-24-35)27-42(40(49)44-28-32-14-8-7-9-15-32)41(50)45(30-37-43-26-25-38(47)46(37)42)29-34-18-13-17-33-16-11-12-19-36(33)34/h7-9,11-19,21-24,37,43H,2-6,10,20,25-30H2,1H3,(H,44,49)/t37?,42-/m0/s1
InChIKeyASVNUUROPRFEAP-AKGPCBEQSA-N
MW688.87 g/mol
LogP6.28
Rot. Bonds15

About [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

[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 (PubChem CID 123986102) has the molecular formula C42H48N4O5 and a molecular weight of 688.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123986102
Molecular FormulaC42H48N4O5
Molecular Weight688.87 g/mol
Exact Mass688.36
IUPAC Name[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
SMILESCCCCCCCCC(=O)Oc1ccc(C[C@]2(C(=O)NCc3ccccc3)C(=O)N(Cc3cccc4ccccc34)CC3NCCC(=O)N32)cc1
InChIInChI=1S/C42H48N4O5/c1-2-3-4-5-6-10-20-39(48)51-35-23-21-31(22-24-35)27-42(40(49)44-28-32-14-8-7-9-15-32)41(50)45(30-37-43-26-25-38(47)46(37)42)29-34-18-13-17-33-16-11-12-19-36(33)34/h7-9,11-19,21-24,37,43H,2-6,10,20,25-30H2,1H3,(H,44,49)/t37?,42-/m0/s1
InChIKeyASVNUUROPRFEAP-AKGPCBEQSA-N
XLogP6.28
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
[4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate
CID 156853542
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] octanoate
CID 3732888
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate
CID 3742273

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCC(=O)Oc1ccc(C[C@]2(C(=O)NCc3ccccc3)C(=O)N(Cc3cccc4ccccc34)CC3NCCC(=O)N32)cc1.
What is the InChIKey of [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?
The InChIKey is ASVNUUROPRFEAP-AKGPCBEQSA-N. The full InChI is InChI=1S/C42H48N4O5/c1-2-3-4-5-6-10-20-39(48)51-35-23-21-31(22-24-35)27-42(40(49)44-28-32-14-8-7-9-15-32)41(50)45(30-37-43-26-25-38(47)46(37)42)29-34-18-13-17-33-16-11-12-19-36(33)34/h7-9,11-19,21-24,37,43H,2-6,10,20,25-30H2,1H3,(H,44,49)/t37?,42-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 688.87 g/mol, XLogP of 6.28, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123986102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).