2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate

C18H33N3O4 — CID 168910211

IUPAC2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate
SMILESCOC(=O)c1cccc(N2CCCNC[C@@H]2C)n1.COC(C)(C)C.O
InChIInChI=1S/C13H19N3O2.C5H12O.H2O/c1-10-9-14-7-4-8-16(10)12-6-3-5-11(15-12)13(17)18-2;1-5(2,3)6-4;/h3,5-6,10,14H,4,7-9H2,1-2H3;1-4H3;1H2/t10-;;/m0../s1
InChIKeyZWOGRBNEYQCGJH-XRIOVQLTSA-N
MW355.48 g/mol
LogP1.66
Rot. Bonds2

About 2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate

2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate (PubChem CID 168910211) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate.

Molecular Properties

Compound Name2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate
PubChem CID168910211
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Name2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate
SMILESCOC(=O)c1cccc(N2CCCNC[C@@H]2C)n1.COC(C)(C)C.O
InChIInChI=1S/C13H19N3O2.C5H12O.H2O/c1-10-9-14-7-4-8-16(10)12-6-3-5-11(15-12)13(17)18-2;1-5(2,3)6-4;/h3,5-6,10,14H,4,7-9H2,1-2H3;1-4H3;1H2/t10-;;/m0../s1
InChIKeyZWOGRBNEYQCGJH-XRIOVQLTSA-N
XLogP1.66
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate?
The IUPAC name of 2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate (CID 168910211) is 2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate.
What is the SMILES notation for 2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate?
The canonical SMILES for 2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate is COC(=O)c1cccc(N2CCCNC[C@@H]2C)n1.COC(C)(C)C.O.
What is the InChIKey of 2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate?
The InChIKey is ZWOGRBNEYQCGJH-XRIOVQLTSA-N. The full InChI is InChI=1S/C13H19N3O2.C5H12O.H2O/c1-10-9-14-7-4-8-16(10)12-6-3-5-11(15-12)13(17)18-2;1-5(2,3)6-4;/h3,5-6,10,14H,4,7-9H2,1-2H3;1-4H3;1H2/t10-;;/m0../s1.
What are the key properties of 2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate?
2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate has a molecular weight of 355.48 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpropane;methyl 6-[(2S)-2-methyl-1,4-diazepan-1-yl]pyridine-2-carboxylate;hydrate is sourced from PubChem (CID 168910211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).