4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde

C22H28N4O3 — CID 167156787

IUPAC4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde
SMILESCc1nc(CNc2cc3cn(C4CCC(C=O)CC4)nc3cc2C(C)(C)O)co1
InChIInChI=1S/C22H28N4O3/c1-14-24-17(13-29-14)10-23-21-8-16-11-26(18-6-4-15(12-27)5-7-18)25-20(16)9-19(21)22(2,3)28/h8-9,11-13,15,18,23,28H,4-7,10H2,1-3H3
InChIKeyKFSOABFISNWCCC-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.10
Rot. Bonds6

About 4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde

4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde (PubChem CID 167156787) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde
PubChem CID167156787
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde
SMILESCc1nc(CNc2cc3cn(C4CCC(C=O)CC4)nc3cc2C(C)(C)O)co1
InChIInChI=1S/C22H28N4O3/c1-14-24-17(13-29-14)10-23-21-8-16-11-26(18-6-4-15(12-27)5-7-18)25-20(16)9-19(21)22(2,3)28/h8-9,11-13,15,18,23,28H,4-7,10H2,1-3H3
InChIKeyKFSOABFISNWCCC-UHFFFAOYSA-N
XLogP4.10
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde (CID 167156787) is 4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde is Cc1nc(CNc2cc3cn(C4CCC(C=O)CC4)nc3cc2C(C)(C)O)co1.
What is the InChIKey of 4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde?
The InChIKey is KFSOABFISNWCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-24-17(13-29-14)10-23-21-8-16-11-26(18-6-4-15(12-27)5-7-18)25-20(16)9-19(21)22(2,3)28/h8-9,11-13,15,18,23,28H,4-7,10H2,1-3H3.
What are the key properties of 4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde?
4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde has a molecular weight of 396.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-hydroxypropan-2-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methylamino]indazol-2-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 167156787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).