tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate

C23H32N4O3 — CID 58567050

IUPACtert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate
SMILESCC(=O)c1cccc(CN(C)CCN(C)Cc2cccc(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C23H32N4O3/c1-17(28)20-11-7-9-18(24-20)15-26(5)13-14-27(6)16-19-10-8-12-21(25-19)22(29)30-23(2,3)4/h7-12H,13-16H2,1-6H3
InChIKeyLLBMSYCHHYSWOR-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.20
Rot. Bonds9

About tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate

tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate (PubChem CID 58567050) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate
PubChem CID58567050
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nametert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate
SMILESCC(=O)c1cccc(CN(C)CCN(C)Cc2cccc(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C23H32N4O3/c1-17(28)20-11-7-9-18(24-20)15-26(5)13-14-27(6)16-19-10-8-12-21(25-19)22(29)30-23(2,3)4/h7-12H,13-16H2,1-6H3
InChIKeyLLBMSYCHHYSWOR-UHFFFAOYSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate (CID 58567050) is tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate is CC(=O)c1cccc(CN(C)CCN(C)Cc2cccc(C(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate?
The InChIKey is LLBMSYCHHYSWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-17(28)20-11-7-9-18(24-20)15-26(5)13-14-27(6)16-19-10-8-12-21(25-19)22(29)30-23(2,3)4/h7-12H,13-16H2,1-6H3.
What are the key properties of tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate?
tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-[(6-acetyl-2-pyridinyl)methyl-methylamino]ethyl-methylamino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58567050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).