1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea

C32H30N6O5 — CID 71189404

IUPAC1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea
SMILESO=C(NCc1ccccc1)NN1CC(=O)N2[C@@H]1CN(Cc1cccc3ccccc13)C(=O)[C@@H]2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H30N6O5/c39-30-21-36(34-32(41)33-18-23-7-2-1-3-8-23)29-20-35(19-25-11-6-10-24-9-4-5-12-27(24)25)31(40)28(37(29)30)17-22-13-15-26(16-14-22)38(42)43/h1-16,28-29H,17-21H2,(H2,33,34,41)/t28-,29+/m0/s1
InChIKeyUYNQDRMIJDRFHA-URLMMPGGSA-N
MW578.63 g/mol
LogP3.59
Rot. Bonds8

About 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea

1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea (PubChem CID 71189404) has the molecular formula C32H30N6O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea
PubChem CID71189404
Molecular FormulaC32H30N6O5
Molecular Weight578.63 g/mol
Exact Mass578.23
IUPAC Name1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea
SMILESO=C(NCc1ccccc1)NN1CC(=O)N2[C@@H]1CN(Cc1cccc3ccccc13)C(=O)[C@@H]2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H30N6O5/c39-30-21-36(34-32(41)33-18-23-7-2-1-3-8-23)29-20-35(19-25-11-6-10-24-9-4-5-12-27(24)25)31(40)28(37(29)30)17-22-13-15-26(16-14-22)38(42)43/h1-16,28-29H,17-21H2,(H2,33,34,41)/t28-,29+/m0/s1
InChIKeyUYNQDRMIJDRFHA-URLMMPGGSA-N
XLogP3.59
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea?
The IUPAC name of 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea (CID 71189404) is 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea.
What is the SMILES notation for 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea?
The canonical SMILES for 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea is O=C(NCc1ccccc1)NN1CC(=O)N2[C@@H]1CN(Cc1cccc3ccccc13)C(=O)[C@@H]2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea?
The InChIKey is UYNQDRMIJDRFHA-URLMMPGGSA-N. The full InChI is InChI=1S/C32H30N6O5/c39-30-21-36(34-32(41)33-18-23-7-2-1-3-8-23)29-20-35(19-25-11-6-10-24-9-4-5-12-27(24)25)31(40)28(37(29)30)17-22-13-15-26(16-14-22)38(42)43/h1-16,28-29H,17-21H2,(H2,33,34,41)/t28-,29+/m0/s1.
What are the key properties of 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea?
1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea has a molecular weight of 578.63 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzylurea is sourced from PubChem (CID 71189404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).