1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

C31H29ClN6O4 — CID 71132999

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

1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (PubChem CID 71132999) has the molecular formula C31H29ClN6O4 and a molecular weight of 585.06 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• PubChem CID: 71132999
• Molecular Formula: C31H29ClN6O4
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.19
• IUPAC Name: 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
• SMILES: CN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3cccc(O)c3)C(=O)N(Cc3c(Cl)ccc4cccnc34)C[C@@H]21
• InChI: InChI=1S/C31H29ClN6O4/c1-35(31(42)34-16-20-7-3-2-4-8-20)37-19-27(40)38-26(37)18-36(30(41)29(38)22-9-5-11-23(39)15-22)17-24-25(32)13-12-21-10-6-14-33-28(21)24/h2-15,26,29,39H,16-19H2,1H3,(H,34,42)/t26-,29+/m1/s1
• InChIKey: HSNCPISRRAJFHN-UHSQPCAPSA-N
• XLogP: 3.90
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (CID 71132999) is 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is CN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3cccc(O)c3)C(=O)N(Cc3c(Cl)ccc4cccnc34)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

The InChIKey is HSNCPISRRAJFHN-UHSQPCAPSA-N. The full InChI is InChI=1S/C31H29ClN6O4/c1-35(31(42)34-16-20-7-3-2-4-8-20)37-19-27(40)38-26(37)18-36(30(41)29(38)22-9-5-11-23(39)15-22)17-24-25(32)13-12-21-10-6-14-33-28(21)24/h2-15,26,29,39H,16-19H2,1H3,(H,34,42)/t26-,29+/m1/s1.

What are the key properties of 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?

1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea has a molecular weight of 585.06 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is sourced from PubChem (CID 71132999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).