tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate

C31H35N3O6 — CID 166986925

About tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate

tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate (PubChem CID 166986925) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate
• PubChem CID: 166986925
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate
• SMILES: C=C/C=C\c1c(C)cc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H35N3O6/c1-6-7-8-25-20(2)15-26(34(25)30(36)40-31(3,4)5)22-9-10-24-21(16-22)11-12-33-27(24)17-28(32-29(33)35)39-19-23-18-37-13-14-38-23/h6-10,15-17,23H,1,11-14,18-19H2,2-5H3/b8-7-
• InChIKey: SOHIRFDDYUFKHN-FPLPWBNLSA-N
• XLogP: 5.02
• TPSA: 93.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate?

The IUPAC name of tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate (CID 166986925) is tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate is C=C/C=C\c1c(C)cc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)n1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate?

The InChIKey is SOHIRFDDYUFKHN-FPLPWBNLSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-6-7-8-25-20(2)15-26(34(25)30(36)40-31(3,4)5)22-9-10-24-21(16-22)11-12-33-27(24)17-28(32-29(33)35)39-19-23-18-37-13-14-38-23/h6-10,15-17,23H,1,11-14,18-19H2,2-5H3/b8-7-.

What are the key properties of tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate?

tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1Z)-buta-1,3-dienyl]-5-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]-3-methylpyrrole-1-carboxylate is sourced from PubChem (CID 166986925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).