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

C36H37N5O4 — CID 16725486

IUPAC1-[(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
SMILESC=CCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C36H37N5O4/c1-3-20-39(36(44)37-22-27-16-18-30(45-2)19-17-27)40-25-34(42)41-32(21-26-10-5-4-6-11-26)35(43)38(24-33(40)41)23-29-14-9-13-28-12-7-8-15-31(28)29/h3-19,32-33H,1,20-25H2,2H3,(H,37,44)/t32-,33+/m0/s1
InChIKeyDJJKMINHQVFZAG-JHOUSYSJSA-N
MW603.72 g/mol
LogP4.59
Rot. Bonds10

About 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

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 (PubChem CID 16725486) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID16725486
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Name1-[(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
SMILESC=CCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C36H37N5O4/c1-3-20-39(36(44)37-22-27-16-18-30(45-2)19-17-27)40-25-34(42)41-32(21-26-10-5-4-6-11-26)35(43)38(24-33(40)41)23-29-14-9-13-28-12-7-8-15-31(28)29/h3-19,32-33H,1,20-25H2,2H3,(H,37,44)/t32-,33+/m0/s1
InChIKeyDJJKMINHQVFZAG-JHOUSYSJSA-N
XLogP4.59
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-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 16656815
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
[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] dihydrogen phosphate;1-[(5S,8aS)-5-[(4-hydroxyphenyl)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 160519073
N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
CID 89301705
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
1-[(5S,8aS)-5-benzyl-7-[[2-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
CID 89168754
1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea
CID 89168404
1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-(quinolin-5-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
CID 89302258
benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate
CID 89353491
1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 16725771
N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
CID 89302341
(5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine
CID 89168742

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(C(=O)NCc1ccc(OC)cc1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is DJJKMINHQVFZAG-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-3-20-39(36(44)37-22-27-16-18-30(45-2)19-17-27)40-25-34(42)41-32(21-26-10-5-4-6-11-26)35(43)38(24-33(40)41)23-29-14-9-13-28-12-7-8-15-31(28)29/h3-19,32-33H,1,20-25H2,2H3,(H,37,44)/t32-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 603.72 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16725486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).