tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C36H36N4O4 — CID 175861937

IUPACtert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cnn3c2)CC1
InChIInChI=1S/C36H36N4O4/c1-36(2,3)44-35(41)39-20-18-28(19-21-39)29-14-16-32-31(22-37-40(32)23-29)30-15-17-33(42-24-26-10-6-4-7-11-26)38-34(30)43-25-27-12-8-5-9-13-27/h4-18,22-23H,19-21,24-25H2,1-3H3
InChIKeyXIJZGFKWVPYIAG-UHFFFAOYSA-N
MW588.71 g/mol
LogP7.58
Rot. Bonds8

About tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175861937) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175861937
Molecular FormulaC36H36N4O4
Molecular Weight588.71 g/mol
Exact Mass588.27
IUPAC Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cnn3c2)CC1
InChIInChI=1S/C36H36N4O4/c1-36(2,3)44-35(41)39-20-18-28(19-21-39)29-14-16-32-31(22-37-40(32)23-29)30-15-17-33(42-24-26-10-6-4-7-11-26)38-34(30)43-25-27-12-8-5-9-13-27/h4-18,22-23H,19-21,24-25H2,1-3H3
InChIKeyXIJZGFKWVPYIAG-UHFFFAOYSA-N
XLogP7.58
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate
CID 168882556
tert-butyl 4-[(1S)-1-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate
CID 170617118
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 168797668
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
tert-butyl 4-(5-fluoro-3-phenylmethoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170972814
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175861937) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cnn3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XIJZGFKWVPYIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4/c1-36(2,3)44-35(41)39-20-18-28(19-21-39)29-14-16-32-31(22-37-40(32)23-29)30-15-17-33(42-24-26-10-6-4-7-11-26)38-34(30)43-25-27-12-8-5-9-13-27/h4-18,22-23H,19-21,24-25H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 588.71 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175861937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).