tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate

C26H36N6O4 — CID 172572929

IUPACtert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate
SMILESC=Cc1nn(C2CCCCO2)c2c(C)nc(-c3cnn(C)c3O[C@H](C)CNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C26H36N6O4/c1-8-20-18-13-21(29-17(3)23(18)32(30-20)22-11-9-10-12-34-22)19-15-28-31(7)24(19)35-16(2)14-27-25(33)36-26(4,5)6/h8,13,15-16,22H,1,9-12,14H2,2-7H3,(H,27,33)/t16-,22?/m1/s1
InChIKeyJJMAXEPYMRNZIB-XESZBRCGSA-N
MW496.61 g/mol
LogP4.77
Rot. Bonds7

About tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate

tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate (PubChem CID 172572929) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate
PubChem CID172572929
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Nametert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate
SMILESC=Cc1nn(C2CCCCO2)c2c(C)nc(-c3cnn(C)c3O[C@H](C)CNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C26H36N6O4/c1-8-20-18-13-21(29-17(3)23(18)32(30-20)22-11-9-10-12-34-22)19-15-28-31(7)24(19)35-16(2)14-27-25(33)36-26(4,5)6/h8,13,15-16,22H,1,9-12,14H2,2-7H3,(H,27,33)/t16-,22?/m1/s1
InChIKeyJJMAXEPYMRNZIB-XESZBRCGSA-N
XLogP4.77
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate (CID 172572929) is tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate is C=Cc1nn(C2CCCCO2)c2c(C)nc(-c3cnn(C)c3O[C@H](C)CNC(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate?
The InChIKey is JJMAXEPYMRNZIB-XESZBRCGSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-8-20-18-13-21(29-17(3)23(18)32(30-20)22-11-9-10-12-34-22)19-15-28-31(7)24(19)35-16(2)14-27-25(33)36-26(4,5)6/h8,13,15-16,22H,1,9-12,14H2,2-7H3,(H,27,33)/t16-,22?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate?
tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropyl]carbamate is sourced from PubChem (CID 172572929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).