ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate

C22H29N5O4 — CID 85472304

IUPACethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
SMILESCCOC(=O)Nc1cc(-c2cccc(OCC(O)CNC)c2)nc2c1cnn2C(C)C
InChIInChI=1S/C22H29N5O4/c1-5-30-22(29)26-20-10-19(25-21-18(20)12-24-27(21)14(2)3)15-7-6-8-17(9-15)31-13-16(28)11-23-4/h6-10,12,14,16,23,28H,5,11,13H2,1-4H3,(H,25,26,29)
InChIKeyZLBGHXGEBWFIBH-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.21
Rot. Bonds9

About ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate

ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate (PubChem CID 85472304) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
PubChem CID85472304
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nameethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
SMILESCCOC(=O)Nc1cc(-c2cccc(OCC(O)CNC)c2)nc2c1cnn2C(C)C
InChIInChI=1S/C22H29N5O4/c1-5-30-22(29)26-20-10-19(25-21-18(20)12-24-27(21)14(2)3)15-7-6-8-17(9-15)31-13-16(28)11-23-4/h6-10,12,14,16,23,28H,5,11,13H2,1-4H3,(H,25,26,29)
InChIKeyZLBGHXGEBWFIBH-UHFFFAOYSA-N
XLogP3.21
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
The IUPAC name of ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate (CID 85472304) is ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
The canonical SMILES for ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate is CCOC(=O)Nc1cc(-c2cccc(OCC(O)CNC)c2)nc2c1cnn2C(C)C.
What is the InChIKey of ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
The InChIKey is ZLBGHXGEBWFIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-5-30-22(29)26-20-10-19(25-21-18(20)12-24-27(21)14(2)3)15-7-6-8-17(9-15)31-13-16(28)11-23-4/h6-10,12,14,16,23,28H,5,11,13H2,1-4H3,(H,25,26,29).
What are the key properties of ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate has a molecular weight of 427.51 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate is sourced from PubChem (CID 85472304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).