benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate

C26H29N5O4 — CID 85473318

IUPACbenzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
SMILESCC(C)n1ncc2c(NC(=O)OCc3ccccc3)cc(-c3cccc(OCC(O)CN)c3)nc21
InChIInChI=1S/C26H29N5O4/c1-17(2)31-25-22(14-28-31)24(30-26(33)35-15-18-7-4-3-5-8-18)12-23(29-25)19-9-6-10-21(11-19)34-16-20(32)13-27/h3-12,14,17,20,32H,13,15-16,27H2,1-2H3,(H,29,30,33)
InChIKeyJSMNFEPHPZUQMS-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.13
Rot. Bonds9

About benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate

benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate (PubChem CID 85473318) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
PubChem CID85473318
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Namebenzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
SMILESCC(C)n1ncc2c(NC(=O)OCc3ccccc3)cc(-c3cccc(OCC(O)CN)c3)nc21
InChIInChI=1S/C26H29N5O4/c1-17(2)31-25-22(14-28-31)24(30-26(33)35-15-18-7-4-3-5-8-18)12-23(29-25)19-9-6-10-21(11-19)34-16-20(32)13-27/h3-12,14,17,20,32H,13,15-16,27H2,1-2H3,(H,29,30,33)
InChIKeyJSMNFEPHPZUQMS-UHFFFAOYSA-N
XLogP4.13
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
The IUPAC name of benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate (CID 85473318) is benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
The canonical SMILES for benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate is CC(C)n1ncc2c(NC(=O)OCc3ccccc3)cc(-c3cccc(OCC(O)CN)c3)nc21.
What is the InChIKey of benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
The InChIKey is JSMNFEPHPZUQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-17(2)31-25-22(14-28-31)24(30-26(33)35-15-18-7-4-3-5-8-18)12-23(29-25)19-9-6-10-21(11-19)34-16-20(32)13-27/h3-12,14,17,20,32H,13,15-16,27H2,1-2H3,(H,29,30,33).
What are the key properties of benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate has a molecular weight of 475.55 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate is sourced from PubChem (CID 85473318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).