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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea

C36H41N5O6 — CID 70993142

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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea

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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea (PubChem CID 70993142) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea.

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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea
• PubChem CID: 70993142
• Molecular Formula: C36H41N5O6
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.31
• 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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea
• SMILES: CCCN(C(=O)NCC1=CCC(OC)C=C1)N1CC(=O)N2[C@@H](Cc3ccc(O)c(O)c3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C36H41N5O6/c1-3-17-39(36(46)37-20-24-11-14-28(47-2)15-12-24)40-23-34(44)41-30(18-25-13-16-31(42)32(43)19-25)35(45)38(22-33(40)41)21-27-9-6-8-26-7-4-5-10-29(26)27/h4-14,16,19,28,30,33,42-43H,3,15,17-18,20-23H2,1-2H3,(H,37,46)/t28?,30-,33+/m0/s1
• InChIKey: OAYVJMMWYHYCNQ-QXKSRPKCSA-N
• XLogP: 3.91
• TPSA: 125.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea?

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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea (CID 70993142) 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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea.

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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea?

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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea is CCCN(C(=O)NCC1=CCC(OC)C=C1)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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea?

The InChIKey is OAYVJMMWYHYCNQ-QXKSRPKCSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-3-17-39(36(46)37-20-24-11-14-28(47-2)15-12-24)40-23-34(44)41-30(18-25-13-16-31(42)32(43)19-25)35(45)38(22-33(40)41)21-27-9-6-8-26-7-4-5-10-29(26)27/h4-14,16,19,28,30,33,42-43H,3,15,17-18,20-23H2,1-2H3,(H,37,46)/t28?,30-,33+/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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea?

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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea has a molecular weight of 639.75 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea is sourced from PubChem (CID 70993142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).