(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

C34H43N7O3 — CID 89168542

IUPAC(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
SMILESC=Cc1cccc(CN2C[C@H]3N(C(=O)CN3N(CCC)COCNCc3ccccc3)[C@@H](c3ccccc3)C2=O)c1N(C)N
InChIInChI=1S/C34H43N7O3/c1-4-19-39(25-44-24-36-20-26-13-8-6-9-14-26)40-23-31(42)41-30(40)22-38(34(43)33(41)28-15-10-7-11-16-28)21-29-18-12-17-27(5-2)32(29)37(3)35/h5-18,30,33,36H,2,4,19-25,35H2,1,3H3/t30-,33+/m1/s1
InChIKeyGIWTUTPWVVQTLR-NDKRRWIDSA-N
MW597.76 g/mol
LogP3.54
Rot. Bonds14

About (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

(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 (PubChem CID 89168542) has the molecular formula C34H43N7O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89168542
Molecular FormulaC34H43N7O3
Molecular Weight597.76 g/mol
Exact Mass597.34
IUPAC Name(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
SMILESC=Cc1cccc(CN2C[C@H]3N(C(=O)CN3N(CCC)COCNCc3ccccc3)[C@@H](c3ccccc3)C2=O)c1N(C)N
InChIInChI=1S/C34H43N7O3/c1-4-19-39(25-44-24-36-20-26-13-8-6-9-14-26)40-23-31(42)41-30(40)22-38(34(43)33(41)28-15-10-7-11-16-28)21-29-18-12-17-27(5-2)32(29)37(3)35/h5-18,30,33,36H,2,4,19-25,35H2,1,3H3/t30-,33+/m1/s1
InChIKeyGIWTUTPWVVQTLR-NDKRRWIDSA-N
XLogP3.54
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Cc1cccc(CN2C[C@H]3N(C(=O)CN3N(CCC)COCNCc3ccccc3)[C@@H](c3ccccc3)C2=O)c1N(C)N.
What is the InChIKey of (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?
The InChIKey is GIWTUTPWVVQTLR-NDKRRWIDSA-N. The full InChI is InChI=1S/C34H43N7O3/c1-4-19-39(25-44-24-36-20-26-13-8-6-9-14-26)40-23-31(42)41-30(40)22-38(34(43)33(41)28-15-10-7-11-16-28)21-29-18-12-17-27(5-2)32(29)37(3)35/h5-18,30,33,36H,2,4,19-25,35H2,1,3H3/t30-,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 597.76 g/mol, XLogP of 3.54, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89168542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).