[(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid

C26H33ClN6O6 — CID 68758930

IUPAC[(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C[C@H](C(=O)N1CCN(c2ccnc3[nH]nc(OCC(O)CO)c23)CC1)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C26H33ClN6O6/c1-16(2)33(26(37)38)13-20(17-3-5-18(27)6-4-17)25(36)32-11-9-31(10-12-32)21-7-8-28-23-22(21)24(30-29-23)39-15-19(35)14-34/h3-8,16,19-20,34-35H,9-15H2,1-2H3,(H,37,38)(H,28,29,30)/t19?,20-/m0/s1
InChIKeyPKMFXCYGSKLSLB-ANYOKISRSA-N
MW561.04 g/mol
LogP2.16
Rot. Bonds10

About [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid

[(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid (PubChem CID 68758930) has the molecular formula C26H33ClN6O6 and a molecular weight of 561.04 g/mol. Its IUPAC name is [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid
PubChem CID68758930
Molecular FormulaC26H33ClN6O6
Molecular Weight561.04 g/mol
Exact Mass560.22
IUPAC Name[(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C[C@H](C(=O)N1CCN(c2ccnc3[nH]nc(OCC(O)CO)c23)CC1)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C26H33ClN6O6/c1-16(2)33(26(37)38)13-20(17-3-5-18(27)6-4-17)25(36)32-11-9-31(10-12-32)21-7-8-28-23-22(21)24(30-29-23)39-15-19(35)14-34/h3-8,16,19-20,34-35H,9-15H2,1-2H3,(H,37,38)(H,28,29,30)/t19?,20-/m0/s1
InChIKeyPKMFXCYGSKLSLB-ANYOKISRSA-N
XLogP2.16
TPSA155.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.04
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid?
The IUPAC name of [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid (CID 68758930) is [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid is CC(C)N(C[C@H](C(=O)N1CCN(c2ccnc3[nH]nc(OCC(O)CO)c23)CC1)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid?
The InChIKey is PKMFXCYGSKLSLB-ANYOKISRSA-N. The full InChI is InChI=1S/C26H33ClN6O6/c1-16(2)33(26(37)38)13-20(17-3-5-18(27)6-4-17)25(36)32-11-9-31(10-12-32)21-7-8-28-23-22(21)24(30-29-23)39-15-19(35)14-34/h3-8,16,19-20,34-35H,9-15H2,1-2H3,(H,37,38)(H,28,29,30)/t19?,20-/m0/s1.
What are the key properties of [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid?
[(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid has a molecular weight of 561.04 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-chlorophenyl)-3-[4-[3-(2,3-dihydroxypropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 68758930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).