tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

C33H40N8O3 — CID 70885066

IUPACtert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)ccn1
InChIInChI=1S/C33H40N8O3/c1-33(2,3)44-32(43)38-28-21-23(9-16-35-28)22-39-17-10-24(11-18-39)31(42)40-19-12-25(13-20-40)41-29-27(8-6-15-36-29)37-30(41)26-7-4-5-14-34-26/h4-9,14-16,21,24-25H,10-13,17-20,22H2,1-3H3,(H,35,38,43)
InChIKeyCOAZACAMDPIVGE-UHFFFAOYSA-N
MW596.74 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 70885066) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
PubChem CID70885066
Molecular FormulaC33H40N8O3
Molecular Weight596.74 g/mol
Exact Mass596.32
IUPAC Nametert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)ccn1
InChIInChI=1S/C33H40N8O3/c1-33(2,3)44-32(43)38-28-21-23(9-16-35-28)22-39-17-10-24(11-18-39)31(42)40-19-12-25(13-20-40)41-29-27(8-6-15-36-29)37-30(41)26-7-4-5-14-34-26/h4-9,14-16,21,24-25H,10-13,17-20,22H2,1-3H3,(H,35,38,43)
InChIKeyCOAZACAMDPIVGE-UHFFFAOYSA-N
XLogP5.31
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 70885066) is tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)ccn1.
What is the InChIKey of tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is COAZACAMDPIVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-33(2,3)44-32(43)38-28-21-23(9-16-35-28)22-39-17-10-24(11-18-39)31(42)40-19-12-25(13-20-40)41-29-27(8-6-15-36-29)37-30(41)26-7-4-5-14-34-26/h4-9,14-16,21,24-25H,10-13,17-20,22H2,1-3H3,(H,35,38,43).
What are the key properties of tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 596.74 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 70885066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).