tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate

C25H37N3O3 — CID 170947691

IUPACtert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(n2)CCN(C(=O)CC2CCCC2)C3)CC1
InChIInChI=1S/C25H37N3O3/c1-25(2,3)31-24(30)27-13-10-19(11-14-27)21-9-8-20-17-28(15-12-22(20)26-21)23(29)16-18-6-4-5-7-18/h8-9,18-19H,4-7,10-17H2,1-3H3
InChIKeyVHRNHURAZMZMLE-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate (PubChem CID 170947691) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate
PubChem CID170947691
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Nametert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(n2)CCN(C(=O)CC2CCCC2)C3)CC1
InChIInChI=1S/C25H37N3O3/c1-25(2,3)31-24(30)27-13-10-19(11-14-27)21-9-8-20-17-28(15-12-22(20)26-21)23(29)16-18-6-4-5-7-18/h8-9,18-19H,4-7,10-17H2,1-3H3
InChIKeyVHRNHURAZMZMLE-UHFFFAOYSA-N
XLogP4.66
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate (CID 170947691) is tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c(n2)CCN(C(=O)CC2CCCC2)C3)CC1.
What is the InChIKey of tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is VHRNHURAZMZMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-25(2,3)31-24(30)27-13-10-19(11-14-27)21-9-8-20-17-28(15-12-22(20)26-21)23(29)16-18-6-4-5-7-18/h8-9,18-19H,4-7,10-17H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-cyclopentylacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170947691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).