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

C21H27N5O4 — CID 85472566

IUPACmethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
SMILESCNCC(O)COc1cccc(-c2cc(NC(=O)OC)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C21H27N5O4/c1-13(2)26-20-17(11-23-26)19(25-21(28)29-4)9-18(24-20)14-6-5-7-16(8-14)30-12-15(27)10-22-3/h5-9,11,13,15,22,27H,10,12H2,1-4H3,(H,24,25,28)
InChIKeyQDESJVIBIREQNX-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.82
Rot. Bonds8

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

methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate (PubChem CID 85472566) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
PubChem CID85472566
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Namemethyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate
SMILESCNCC(O)COc1cccc(-c2cc(NC(=O)OC)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C21H27N5O4/c1-13(2)26-20-17(11-23-26)19(25-21(28)29-4)9-18(24-20)14-6-5-7-16(8-14)30-12-15(27)10-22-3/h5-9,11,13,15,22,27H,10,12H2,1-4H3,(H,24,25,28)
InChIKeyQDESJVIBIREQNX-UHFFFAOYSA-N
XLogP2.82
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
The IUPAC name of methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate (CID 85472566) is methyl 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 methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
The canonical SMILES for methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate is CNCC(O)COc1cccc(-c2cc(NC(=O)OC)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
The InChIKey is QDESJVIBIREQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-13(2)26-20-17(11-23-26)19(25-21(28)29-4)9-18(24-20)14-6-5-7-16(8-14)30-12-15(27)10-22-3/h5-9,11,13,15,22,27H,10,12H2,1-4H3,(H,24,25,28).
What are the key properties of methyl N-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamate?
methyl 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 413.48 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 85472566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).