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

C29H29N5O5 — CID 16657705

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

1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea (PubChem CID 16657705) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea
• PubChem CID: 16657705
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea
• SMILES: C#CCN(C(=O)NC)N1CC(=O)N2[C@@H](Cc3ccc(O)c(O)c3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C29H29N5O5/c1-3-13-32(29(39)30-2)33-18-27(37)34-23(14-19-11-12-24(35)25(36)15-19)28(38)31(17-26(33)34)16-21-9-6-8-20-7-4-5-10-22(20)21/h1,4-12,15,23,26,35-36H,13-14,16-18H2,2H3,(H,30,39)/t23-,26+/m0/s1
• InChIKey: GUOBTPOLRRCRHU-JYFHCDHNSA-N
• XLogP: 1.86
• TPSA: 116.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea?

The IUPAC name of 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea (CID 16657705) is 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea.

What is the SMILES notation for 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea?

The canonical SMILES for 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea is C#CCN(C(=O)NC)N1CC(=O)N2[C@@H](Cc3ccc(O)c(O)c3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.

What is the InChIKey of 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea?

The InChIKey is GUOBTPOLRRCRHU-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-3-13-32(29(39)30-2)33-18-27(37)34-23(14-19-11-12-24(35)25(36)15-19)28(38)31(17-26(33)34)16-21-9-6-8-20-7-4-5-10-22(20)21/h1,4-12,15,23,26,35-36H,13-14,16-18H2,2H3,(H,30,39)/t23-,26+/m0/s1.

What are the key properties of 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea?

1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea has a molecular weight of 527.58 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea is sourced from PubChem (CID 16657705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).