4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol

C20H26ClN3O — CID 110216346

IUPAC4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol
SMILESOC1(Cn2ccc3nc(Cl)ccc32)CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C20H26ClN3O/c21-19-7-6-18-17(22-19)8-11-24(18)15-20(25)9-12-23(13-10-20)14-16-4-2-1-3-5-16/h1-2,6-8,11,16,25H,3-5,9-10,12-15H2
InChIKeyAOZDPYLWGJWJFF-UHFFFAOYSA-N
MW359.90 g/mol
LogP3.87
Rot. Bonds4

About 4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol

4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol (PubChem CID 110216346) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is 4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol
PubChem CID110216346
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC Name4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol
SMILESOC1(Cn2ccc3nc(Cl)ccc32)CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C20H26ClN3O/c21-19-7-6-18-17(22-19)8-11-24(18)15-20(25)9-12-23(13-10-20)14-16-4-2-1-3-5-16/h1-2,6-8,11,16,25H,3-5,9-10,12-15H2
InChIKeyAOZDPYLWGJWJFF-UHFFFAOYSA-N
XLogP3.87
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol?
The IUPAC name of 4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol (CID 110216346) is 4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol.
What is the SMILES notation for 4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol?
The canonical SMILES for 4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol is OC1(Cn2ccc3nc(Cl)ccc32)CCN(CC2CC=CCC2)CC1.
What is the InChIKey of 4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol?
The InChIKey is AOZDPYLWGJWJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O/c21-19-7-6-18-17(22-19)8-11-24(18)15-20(25)9-12-23(13-10-20)14-16-4-2-1-3-5-16/h1-2,6-8,11,16,25H,3-5,9-10,12-15H2.
What are the key properties of 4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol?
4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol has a molecular weight of 359.90 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloropyrrolo[3,2-b]pyridin-1-yl)methyl]-1-(cyclohex-3-en-1-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 110216346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).