tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate

C33H33N7O5 — CID 167360848

About tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 167360848) has the molecular formula C33H33N7O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 167360848
• Molecular Formula: C33H33N7O5
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.25
• IUPAC Name: tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(O)(COc2cnc(-c3cccc(Cn4c(=O)ccn5c6cc(C#N)ccc6nc45)c3)nc2)CC1
• InChI: InChI=1S/C33H33N7O5/c1-32(2,3)45-31(42)38-13-10-33(43,11-14-38)21-44-25-18-35-29(36-19-25)24-6-4-5-23(15-24)20-40-28(41)9-12-39-27-16-22(17-34)7-8-26(27)37-30(39)40/h4-9,12,15-16,18-19,43H,10-11,13-14,20-21H2,1-3H3
• InChIKey: SOEBVYGFYGYTIU-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 147.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate (CID 167360848) is tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(COc2cnc(-c3cccc(Cn4c(=O)ccn5c6cc(C#N)ccc6nc45)c3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate?

The InChIKey is SOEBVYGFYGYTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O5/c1-32(2,3)45-31(42)38-13-10-33(43,11-14-38)21-44-25-18-35-29(36-19-25)24-6-4-5-23(15-24)20-40-28(41)9-12-39-27-16-22(17-34)7-8-26(27)37-30(39)40/h4-9,12,15-16,18-19,43H,10-11,13-14,20-21H2,1-3H3.

What are the key properties of tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate?

tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 607.67 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 167360848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).