tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate

C24H39N3O2 — CID 11689893

IUPACtert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate
SMILESCC(C)N1CCC(CC2CCN(c3ccc(C(=O)OC(C)(C)C)nc3)CC2)CC1
InChIInChI=1S/C24H39N3O2/c1-18(2)26-12-8-19(9-13-26)16-20-10-14-27(15-11-20)21-6-7-22(25-17-21)23(28)29-24(3,4)5/h6-7,17-20H,8-16H2,1-5H3
InChIKeyWVNSMDASXXXKQL-UHFFFAOYSA-N
MW401.60 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate

tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate (PubChem CID 11689893) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate
PubChem CID11689893
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Nametert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate
SMILESCC(C)N1CCC(CC2CCN(c3ccc(C(=O)OC(C)(C)C)nc3)CC2)CC1
InChIInChI=1S/C24H39N3O2/c1-18(2)26-12-8-19(9-13-26)16-20-10-14-27(15-11-20)21-6-7-22(25-17-21)23(28)29-24(3,4)5/h6-7,17-20H,8-16H2,1-5H3
InChIKeyWVNSMDASXXXKQL-UHFFFAOYSA-N
XLogP4.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate (CID 11689893) is tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate is CC(C)N1CCC(CC2CCN(c3ccc(C(=O)OC(C)(C)C)nc3)CC2)CC1.
What is the InChIKey of tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate?
The InChIKey is WVNSMDASXXXKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-18(2)26-12-8-19(9-13-26)16-20-10-14-27(15-11-20)21-6-7-22(25-17-21)23(28)29-24(3,4)5/h6-7,17-20H,8-16H2,1-5H3.
What are the key properties of tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate?
tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate has a molecular weight of 401.60 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 11689893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).