tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate

C32H40N8O5 — CID 66599384

IUPACtert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCN(C(=O)OC(C)(C)C)CC4)ccc3[nH]2)ccn1
InChIInChI=1S/C32H40N8O5/c1-19-25(20(2)40(37-19)30(43)45-32(6,7)8)23-18-21(12-13-33-23)26(41)28-34-22-10-11-24(35-27(22)36-28)38-14-9-15-39(17-16-38)29(42)44-31(3,4)5/h10-13,18H,9,14-17H2,1-8H3,(H,34,35,36)
InChIKeyWOGLGOKTWXQGQG-UHFFFAOYSA-N
MW616.72 g/mol
LogP5.29
Rot. Bonds4

About tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate (PubChem CID 66599384) has the molecular formula C32H40N8O5 and a molecular weight of 616.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate
PubChem CID66599384
Molecular FormulaC32H40N8O5
Molecular Weight616.72 g/mol
Exact Mass616.31
IUPAC Nametert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCN(C(=O)OC(C)(C)C)CC4)ccc3[nH]2)ccn1
InChIInChI=1S/C32H40N8O5/c1-19-25(20(2)40(37-19)30(43)45-32(6,7)8)23-18-21(12-13-33-23)26(41)28-34-22-10-11-24(35-27(22)36-28)38-14-9-15-39(17-16-38)29(42)44-31(3,4)5/h10-13,18H,9,14-17H2,1-8H3,(H,34,35,36)
InChIKeyWOGLGOKTWXQGQG-UHFFFAOYSA-N
XLogP5.29
TPSA148.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate (CID 66599384) is tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCN(C(=O)OC(C)(C)C)CC4)ccc3[nH]2)ccn1.
What is the InChIKey of tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is WOGLGOKTWXQGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O5/c1-19-25(20(2)40(37-19)30(43)45-32(6,7)8)23-18-21(12-13-33-23)26(41)28-34-22-10-11-24(35-27(22)36-28)38-14-9-15-39(17-16-38)29(42)44-31(3,4)5/h10-13,18H,9,14-17H2,1-8H3,(H,34,35,36).
What are the key properties of tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 616.72 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[3,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyridine-4-carbonyl]-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 66599384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).