1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone

C32H44N6O3 — CID 171782573

IUPAC1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCC(C)c1ccc([C@](O)(c2cncc(-c3nc(C4CCN(C(=O)CO)CC4)n(C(C)C)n3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C32H44N6O3/c1-21(2)23-7-9-26(10-8-23)32(41,31(5)19-36(6)20-31)27-15-25(16-33-17-27)29-34-30(38(35-29)22(3)4)24-11-13-37(14-12-24)28(40)18-39/h7-10,15-17,21-22,24,39,41H,11-14,18-20H2,1-6H3/t32-/m0/s1
InChIKeyCUDYZTCVIIQZJX-YTTGMZPUSA-N
MW560.74 g/mol
LogP3.93
Rot. Bonds8

About 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 171782573) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID171782573
Molecular FormulaC32H44N6O3
Molecular Weight560.74 g/mol
Exact Mass560.35
IUPAC Name1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCC(C)c1ccc([C@](O)(c2cncc(-c3nc(C4CCN(C(=O)CO)CC4)n(C(C)C)n3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C32H44N6O3/c1-21(2)23-7-9-26(10-8-23)32(41,31(5)19-36(6)20-31)27-15-25(16-33-17-27)29-34-30(38(35-29)22(3)4)24-11-13-37(14-12-24)28(40)18-39/h7-10,15-17,21-22,24,39,41H,11-14,18-20H2,1-6H3/t32-/m0/s1
InChIKeyCUDYZTCVIIQZJX-YTTGMZPUSA-N
XLogP3.93
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone (CID 171782573) is 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone is CC(C)c1ccc([C@](O)(c2cncc(-c3nc(C4CCN(C(=O)CO)CC4)n(C(C)C)n3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is CUDYZTCVIIQZJX-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H44N6O3/c1-21(2)23-7-9-26(10-8-23)32(41,31(5)19-36(6)20-31)27-15-25(16-33-17-27)29-34-30(38(35-29)22(3)4)24-11-13-37(14-12-24)28(40)18-39/h7-10,15-17,21-22,24,39,41H,11-14,18-20H2,1-6H3/t32-/m0/s1.
What are the key properties of 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 560.74 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-propan-2-yl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 171782573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).