[4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol

C27H35ClN6O2 — CID 155381321

IUPAC[4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol
SMILESCC1(N2CCN(c3cc4c(cnn4-c4cnn(C56CCC(CO)(CC5)CC6)c4)cc3Cl)CC2)COC1
InChIInChI=1S/C27H35ClN6O2/c1-25(18-36-19-25)32-10-8-31(9-11-32)24-13-23-20(12-22(24)28)14-30-34(23)21-15-29-33(16-21)27-5-2-26(17-35,3-6-27)4-7-27/h12-16,35H,2-11,17-19H2,1H3
InChIKeyDMIMCESFGCTOLG-UHFFFAOYSA-N
MW511.07 g/mol
LogP3.83
Rot. Bonds5

About [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol

[4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol (PubChem CID 155381321) has the molecular formula C27H35ClN6O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol.

Molecular Properties

Compound Name[4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol
PubChem CID155381321
Molecular FormulaC27H35ClN6O2
Molecular Weight511.07 g/mol
Exact Mass510.25
IUPAC Name[4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol
SMILESCC1(N2CCN(c3cc4c(cnn4-c4cnn(C56CCC(CO)(CC5)CC6)c4)cc3Cl)CC2)COC1
InChIInChI=1S/C27H35ClN6O2/c1-25(18-36-19-25)32-10-8-31(9-11-32)24-13-23-20(12-22(24)28)14-30-34(23)21-15-29-33(16-21)27-5-2-26(17-35,3-6-27)4-7-27/h12-16,35H,2-11,17-19H2,1H3
InChIKeyDMIMCESFGCTOLG-UHFFFAOYSA-N
XLogP3.83
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol?
The IUPAC name of [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol (CID 155381321) is [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol.
What is the SMILES notation for [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol?
The canonical SMILES for [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol is CC1(N2CCN(c3cc4c(cnn4-c4cnn(C56CCC(CO)(CC5)CC6)c4)cc3Cl)CC2)COC1.
What is the InChIKey of [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol?
The InChIKey is DMIMCESFGCTOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O2/c1-25(18-36-19-25)32-10-8-31(9-11-32)24-13-23-20(12-22(24)28)14-30-34(23)21-15-29-33(16-21)27-5-2-26(17-35,3-6-27)4-7-27/h12-16,35H,2-11,17-19H2,1H3.
What are the key properties of [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol?
[4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol has a molecular weight of 511.07 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol is sourced from PubChem (CID 155381321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).