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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea

C37H39Cl2N5O5 — CID 71132930

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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea
SMILESCC(C)N(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(OCCO)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C37H39Cl2N5O5/c1-24(2)44(37(48)40-20-26-12-15-31(38)32(39)18-26)42-23-35(46)43-33(19-25-10-13-29(14-11-25)49-17-16-45)36(47)41(22-34(42)43)21-28-8-5-7-27-6-3-4-9-30(27)28/h3-15,18,24,33-34,45H,16-17,19-23H2,1-2H3,(H,40,48)/t33-,34+/m0/s1
InChIKeyUEMXTYPOTSTYEU-SZAHLOSFSA-N
MW704.66 g/mol
LogP5.48
Rot. Bonds11

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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea

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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea (PubChem CID 71132930) has the molecular formula C37H39Cl2N5O5 and a molecular weight of 704.66 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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea.

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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea
PubChem CID71132930
Molecular FormulaC37H39Cl2N5O5
Molecular Weight704.66 g/mol
Exact Mass703.23
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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea
SMILESCC(C)N(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(OCCO)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C37H39Cl2N5O5/c1-24(2)44(37(48)40-20-26-12-15-31(38)32(39)18-26)42-23-35(46)43-33(19-25-10-13-29(14-11-25)49-17-16-45)36(47)41(22-34(42)43)21-28-8-5-7-27-6-3-4-9-30(27)28/h3-15,18,24,33-34,45H,16-17,19-23H2,1-2H3,(H,40,48)/t33-,34+/m0/s1
InChIKeyUEMXTYPOTSTYEU-SZAHLOSFSA-N
XLogP5.48
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.66
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea with MolForge

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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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea?
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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea (CID 71132930) 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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea.
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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea?
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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea is CC(C)N(C(=O)NCc1ccc(Cl)c(Cl)c1)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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea?
The InChIKey is UEMXTYPOTSTYEU-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H39Cl2N5O5/c1-24(2)44(37(48)40-20-26-12-15-31(38)32(39)18-26)42-23-35(46)43-33(19-25-10-13-29(14-11-25)49-17-16-45)36(47)41(22-34(42)43)21-28-8-5-7-27-6-3-4-9-30(27)28/h3-15,18,24,33-34,45H,16-17,19-23H2,1-2H3,(H,40,48)/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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea?
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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea has a molecular weight of 704.66 g/mol, XLogP of 5.48, 11 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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea is sourced from PubChem (CID 71132930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).