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-[(4-fluorophenyl)methyl]-1-propylurea

C37H40FN5O5 — CID 70993110

IUPAC1-[(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-[(4-fluorophenyl)methyl]-1-propylurea
SMILESCCCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OCCO)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C37H40FN5O5/c1-2-18-41(37(47)39-22-27-10-14-30(38)15-11-27)42-25-35(45)43-33(21-26-12-16-31(17-13-26)48-20-19-44)36(46)40(24-34(42)43)23-29-8-5-7-28-6-3-4-9-32(28)29/h3-17,33-34,44H,2,18-25H2,1H3,(H,39,47)/t33-,34+/m0/s1
InChIKeyGCCPFLUVWJGOSU-SZAHLOSFSA-N
MW653.76 g/mol
LogP4.31
Rot. Bonds12

About 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-[(4-fluorophenyl)methyl]-1-propylurea

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-[(4-fluorophenyl)methyl]-1-propylurea (PubChem CID 70993110) has the molecular formula C37H40FN5O5 and a molecular weight of 653.76 g/mol. Its IUPAC name is 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-[(4-fluorophenyl)methyl]-1-propylurea.

Molecular Properties

Compound Name1-[(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-[(4-fluorophenyl)methyl]-1-propylurea
PubChem CID70993110
Molecular FormulaC37H40FN5O5
Molecular Weight653.76 g/mol
Exact Mass653.30
IUPAC Name1-[(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-[(4-fluorophenyl)methyl]-1-propylurea
SMILESCCCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OCCO)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C37H40FN5O5/c1-2-18-41(37(47)39-22-27-10-14-30(38)15-11-27)42-25-35(45)43-33(21-26-12-16-31(17-13-26)48-20-19-44)36(46)40(24-34(42)43)23-29-8-5-7-28-6-3-4-9-32(28)29/h3-17,33-34,44H,2,18-25H2,1H3,(H,39,47)/t33-,34+/m0/s1
InChIKeyGCCPFLUVWJGOSU-SZAHLOSFSA-N
XLogP4.31
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.76
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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-[(4-fluorophenyl)methyl]-1-propylurea?
The IUPAC name of 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-[(4-fluorophenyl)methyl]-1-propylurea (CID 70993110) is 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-[(4-fluorophenyl)methyl]-1-propylurea.
What is the SMILES notation for 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-[(4-fluorophenyl)methyl]-1-propylurea?
The canonical SMILES for 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-[(4-fluorophenyl)methyl]-1-propylurea is CCCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OCCO)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of 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-[(4-fluorophenyl)methyl]-1-propylurea?
The InChIKey is GCCPFLUVWJGOSU-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H40FN5O5/c1-2-18-41(37(47)39-22-27-10-14-30(38)15-11-27)42-25-35(45)43-33(21-26-12-16-31(17-13-26)48-20-19-44)36(46)40(24-34(42)43)23-29-8-5-7-28-6-3-4-9-32(28)29/h3-17,33-34,44H,2,18-25H2,1H3,(H,39,47)/t33-,34+/m0/s1.
What are the key properties of 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-[(4-fluorophenyl)methyl]-1-propylurea?
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-[(4-fluorophenyl)methyl]-1-propylurea has a molecular weight of 653.76 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(4-fluorophenyl)methyl]-1-propylurea is sourced from PubChem (CID 70993110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).