tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate

C35H37N5O5S — CID 91498038

About tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 91498038) has the molecular formula C35H37N5O5S and a molecular weight of 639.78 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 91498038
• Molecular Formula: C35H37N5O5S
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.25
• IUPAC Name: tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2ccc3sc4c(-c5cccn6c(=O)cc(N7CCOCC7)nc56)cccc4c3c2)C1
• InChI: InChI=1S/C35H37N5O5S/c1-35(2,3)45-34(43)39-13-5-7-22(21-39)33(42)36-23-11-12-28-27(19-23)25-9-4-8-24(31(25)46-28)26-10-6-14-40-30(41)20-29(37-32(26)40)38-15-17-44-18-16-38/h4,6,8-12,14,19-20,22H,5,7,13,15-18,21H2,1-3H3,(H,36,42)/t22-/m1/s1
• InChIKey: AVAPKQGRJKEDTH-JOCHJYFZSA-N
• XLogP: 6.15
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate (CID 91498038) is tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2ccc3sc4c(-c5cccn6c(=O)cc(N7CCOCC7)nc56)cccc4c3c2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is AVAPKQGRJKEDTH-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H37N5O5S/c1-35(2,3)45-34(43)39-13-5-7-22(21-39)33(42)36-23-11-12-28-27(19-23)25-9-4-8-24(31(25)46-28)26-10-6-14-40-30(41)20-29(37-32(26)40)38-15-17-44-18-16-38/h4,6,8-12,14,19-20,22H,5,7,13,15-18,21H2,1-3H3,(H,36,42)/t22-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 639.78 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[6-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)dibenzothiophen-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 91498038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).