tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate

C28H36N4O3 — CID 69322677

IUPACtert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate
SMILESCCCCc1nc2ccc(C)cn2c(=O)c1-c1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C28H36N4O3/c1-6-7-8-23-25(26(33)32-17-19(2)9-14-24(32)30-23)20-10-12-21(13-11-20)29-22-15-16-31(18-22)27(34)35-28(3,4)5/h9-14,17,22,29H,6-8,15-16,18H2,1-5H3/t22-/m1/s1
InChIKeyOCKTZGJSIBNZJN-JOCHJYFZSA-N
MW476.62 g/mol
LogP5.43
Rot. Bonds6

About tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate (PubChem CID 69322677) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate
PubChem CID69322677
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Nametert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate
SMILESCCCCc1nc2ccc(C)cn2c(=O)c1-c1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C28H36N4O3/c1-6-7-8-23-25(26(33)32-17-19(2)9-14-24(32)30-23)20-10-12-21(13-11-20)29-22-15-16-31(18-22)27(34)35-28(3,4)5/h9-14,17,22,29H,6-8,15-16,18H2,1-5H3/t22-/m1/s1
InChIKeyOCKTZGJSIBNZJN-JOCHJYFZSA-N
XLogP5.43
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate (CID 69322677) is tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate is CCCCc1nc2ccc(C)cn2c(=O)c1-c1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
The InChIKey is OCKTZGJSIBNZJN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-6-7-8-23-25(26(33)32-17-19(2)9-14-24(32)30-23)20-10-12-21(13-11-20)29-22-15-16-31(18-22)27(34)35-28(3,4)5/h9-14,17,22,29H,6-8,15-16,18H2,1-5H3/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-(2-butyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69322677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).