tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate

C30H29N7O3 — CID 66609578

IUPACtert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIInChI=1S/C30H29N7O3/c1-30(2,3)40-29(39)37-14-12-36(13-15-37)25-9-8-23-27(34-25)35-28(33-23)26(38)19-10-11-32-24(16-19)22-18-31-17-20-6-4-5-7-21(20)22/h4-11,16-18H,12-15H2,1-3H3,(H,33,34,35)
InChIKeyYPFNWDCHTHUZJI-UHFFFAOYSA-N
MW535.61 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 66609578) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID66609578
Molecular FormulaC30H29N7O3
Molecular Weight535.61 g/mol
Exact Mass535.23
IUPAC Nametert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIInChI=1S/C30H29N7O3/c1-30(2,3)40-29(39)37-14-12-36(13-15-37)25-9-8-23-27(34-25)35-28(33-23)26(38)19-10-11-32-24(16-19)22-18-31-17-20-6-4-5-7-21(20)22/h4-11,16-18H,12-15H2,1-3H3,(H,33,34,35)
InChIKeyYPFNWDCHTHUZJI-UHFFFAOYSA-N
XLogP4.86
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate (CID 66609578) is tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is YPFNWDCHTHUZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-30(2,3)40-29(39)37-14-12-36(13-15-37)25-9-8-23-27(34-25)35-28(33-23)26(38)19-10-11-32-24(16-19)22-18-31-17-20-6-4-5-7-21(20)22/h4-11,16-18H,12-15H2,1-3H3,(H,33,34,35).
What are the key properties of tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 535.61 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66609578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).