1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea

C33H40N6O4 — CID 71132347

IUPAC1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
SMILESCCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccccc3N(C)C)C[C@@H]21
InChIInChI=1S/C33H40N6O4/c1-4-18-37(33(43)34-20-25-10-6-5-7-11-25)38-23-31(41)39-29(19-24-14-16-27(40)17-15-24)32(42)36(22-30(38)39)21-26-12-8-9-13-28(26)35(2)3/h5-17,29-30,40H,4,18-23H2,1-3H3,(H,34,43)/t29-,30+/m0/s1
InChIKeyFIWGJDDAWLXBEU-XZWHSSHBSA-N
MW584.72 g/mol
LogP3.42
Rot. Bonds10

About 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea

1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (PubChem CID 71132347) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
PubChem CID71132347
Molecular FormulaC33H40N6O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC Name1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
SMILESCCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccccc3N(C)C)C[C@@H]21
InChIInChI=1S/C33H40N6O4/c1-4-18-37(33(43)34-20-25-10-6-5-7-11-25)38-23-31(41)39-29(19-24-14-16-27(40)17-15-24)32(42)36(22-30(38)39)21-26-12-8-9-13-28(26)35(2)3/h5-17,29-30,40H,4,18-23H2,1-3H3,(H,34,43)/t29-,30+/m0/s1
InChIKeyFIWGJDDAWLXBEU-XZWHSSHBSA-N
XLogP3.42
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132941
1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132946
1-[(5S,8aS)-7-[(3-bromophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71137692
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-[(8aS)-5-[(4-hydroxyphenyl)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-propylurea
CID 71189306
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-methyl-1-propylurea
CID 16725634
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)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 71132940
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
N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
CID 16656945
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-fluorophenyl)methyl]-1-propylurea
CID 89353630
1-[(5S,8aS)-5-benzyl-7-[(2-methylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 70993214

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?
The IUPAC name of 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (CID 71132347) is 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.
What is the SMILES notation for 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?
The canonical SMILES for 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccccc3N(C)C)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?
The InChIKey is FIWGJDDAWLXBEU-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-4-18-37(33(43)34-20-25-10-6-5-7-11-25)38-23-31(41)39-29(19-24-14-16-27(40)17-15-24)32(42)36(22-30(38)39)21-26-12-8-9-13-28(26)35(2)3/h5-17,29-30,40H,4,18-23H2,1-3H3,(H,34,43)/t29-,30+/m0/s1.
What are the key properties of 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?
1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea has a molecular weight of 584.72 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-7-[[2-(dimethylamino)phenyl]methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is sourced from PubChem (CID 71132347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).