tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate

C24H28ClN5O2 — CID 46899713

IUPACtert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2nc(-c3ccnc(Cl)c3)cc3cnccc23)CC1
InChIInChI=1S/C24H28ClN5O2/c1-24(2,3)32-23(31)28-14-16-6-10-30(11-7-16)22-19-5-8-26-15-18(19)12-20(29-22)17-4-9-27-21(25)13-17/h4-5,8-9,12-13,15-16H,6-7,10-11,14H2,1-3H3,(H,28,31)
InChIKeyWPYIINIFLDUPRW-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 46899713) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate
PubChem CID46899713
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Nametert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2nc(-c3ccnc(Cl)c3)cc3cnccc23)CC1
InChIInChI=1S/C24H28ClN5O2/c1-24(2,3)32-23(31)28-14-16-6-10-30(11-7-16)22-19-5-8-26-15-18(19)12-20(29-22)17-4-9-27-21(25)13-17/h4-5,8-9,12-13,15-16H,6-7,10-11,14H2,1-3H3,(H,28,31)
InChIKeyWPYIINIFLDUPRW-UHFFFAOYSA-N
XLogP5.09
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate (CID 46899713) is tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2nc(-c3ccnc(Cl)c3)cc3cnccc23)CC1.
What is the InChIKey of tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is WPYIINIFLDUPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-24(2,3)32-23(31)28-14-16-6-10-30(11-7-16)22-19-5-8-26-15-18(19)12-20(29-22)17-4-9-27-21(25)13-17/h4-5,8-9,12-13,15-16H,6-7,10-11,14H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 453.97 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 46899713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).