ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate

C27H38N2O4 — CID 146675027

IUPACditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate
SMILESCC(C)/N=c1\cc(-c2ccccc2)c(C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)n1C(C)C
InChIInChI=1S/C27H38N2O4/c1-17(2)28-21-16-20(19-14-12-11-13-15-19)22(24(30)32-26(5,6)7)23(29(21)18(3)4)25(31)33-27(8,9)10/h11-18H,1-10H3/b28-21+
InChIKeySBKWGLCZDSSZTF-SGWCAAJKSA-N
MW454.61 g/mol
LogP5.96
Rot. Bonds5

About ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate

ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate (PubChem CID 146675027) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate
PubChem CID146675027
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Nameditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate
SMILESCC(C)/N=c1\cc(-c2ccccc2)c(C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)n1C(C)C
InChIInChI=1S/C27H38N2O4/c1-17(2)28-21-16-20(19-14-12-11-13-15-19)22(24(30)32-26(5,6)7)23(29(21)18(3)4)25(31)33-27(8,9)10/h11-18H,1-10H3/b28-21+
InChIKeySBKWGLCZDSSZTF-SGWCAAJKSA-N
XLogP5.96
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dimethyl 1-isopropyl-6-(isopropylimino)-4-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675022
Methyl 1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-3-carboxylate
CID 146674959
Ethyl 1-isopropyl-6-(isopropylimino)-2-methyl-4-phenyl-1,6-dihydropyridine-3-carboxylate
CID 146674971
Dimethyl 1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674982
Dimethyl 1-isopropyl-6-(isopropylimino)-4-(p-tolyl)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674995
Dimethyl 4-(4-chlorophenyl)-1-isopropyl-6-(isopropylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674996
Diethyl-1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675009
Dimethyl 1-cyclohexyl-6-(cyclohexylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675026
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-phenylpropanoate
CID 8432078

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate?
The IUPAC name of ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate (CID 146675027) is ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate is CC(C)/N=c1\cc(-c2ccccc2)c(C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)n1C(C)C.
What is the InChIKey of ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate?
The InChIKey is SBKWGLCZDSSZTF-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-17(2)28-21-16-20(19-14-12-11-13-15-19)22(24(30)32-26(5,6)7)23(29(21)18(3)4)25(31)33-27(8,9)10/h11-18H,1-10H3/b28-21+.
What are the key properties of ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate?
ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate has a molecular weight of 454.61 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-phenyl-1-propan-2-yl-6-propan-2-yliminopyridine-2,3-dicarboxylate is sourced from PubChem (CID 146675027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).