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

C33H39N7O3 — CID 89301227

IUPAC1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
SMILESC=Cc1cccc(CN2C[C@H]3N(C(=O)CN3N(CCC)C(=O)NCc3ccccc3)[C@@H](c3ccccc3)C2=O)c1N(C)N
InChIInChI=1S/C33H39N7O3/c1-4-19-38(33(43)35-20-24-13-8-6-9-14-24)39-23-29(41)40-28(39)22-37(32(42)31(40)26-15-10-7-11-16-26)21-27-18-12-17-25(5-2)30(27)36(3)34/h5-18,28,31H,2,4,19-23,34H2,1,3H3,(H,35,43)/t28-,31+/m1/s1
InChIKeyUYNHMMQCKPRYCV-MVSFAKPFSA-N
MW581.72 g/mol
LogP3.73
Rot. Bonds10

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

1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (PubChem CID 89301227) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
PubChem CID89301227
Molecular FormulaC33H39N7O3
Molecular Weight581.72 g/mol
Exact Mass581.31
IUPAC Name1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
SMILESC=Cc1cccc(CN2C[C@H]3N(C(=O)CN3N(CCC)C(=O)NCc3ccccc3)[C@@H](c3ccccc3)C2=O)c1N(C)N
InChIInChI=1S/C33H39N7O3/c1-4-19-38(33(43)35-20-24-13-8-6-9-14-24)39-23-29(41)40-28(39)22-37(32(42)31(40)26-15-10-7-11-16-26)21-27-18-12-17-25(5-2)30(27)36(3)34/h5-18,28,31H,2,4,19-23,34H2,1,3H3,(H,35,43)/t28-,31+/m1/s1
InChIKeyUYNHMMQCKPRYCV-MVSFAKPFSA-N
XLogP3.73
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-1-[(benzylamino)methoxymethyl-propylamino]-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 89168542
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 89168530
1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71137705
1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132852
1-[(5S,8aS)-7-(2,3-dihydro-1,3-benzothiazol-7-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 118929731
1-[(5S,8aS)-7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
CID 89302093
1-[(5S,8aS)-7-(1H-indazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
CID 89302102
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
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea
CID 89301181
1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 70993265
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
3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea
CID 70993164

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?
The IUPAC name of 1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea (CID 89301227) is 1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-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-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?
The canonical SMILES for 1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is C=Cc1cccc(CN2C[C@H]3N(C(=O)CN3N(CCC)C(=O)NCc3ccccc3)[C@@H](c3ccccc3)C2=O)c1N(C)N.
What is the InChIKey of 1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?
The InChIKey is UYNHMMQCKPRYCV-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-4-19-38(33(43)35-20-24-13-8-6-9-14-24)39-23-29(41)40-28(39)22-37(32(42)31(40)26-15-10-7-11-16-26)21-27-18-12-17-25(5-2)30(27)36(3)34/h5-18,28,31H,2,4,19-23,34H2,1,3H3,(H,35,43)/t28-,31+/m1/s1.
What are the key properties of 1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea?
1-[(5S,8aS)-7-[[2-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea has a molecular weight of 581.72 g/mol, XLogP of 3.73, 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-[amino(methyl)amino]-3-ethenylphenyl]methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea is sourced from PubChem (CID 89301227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).