(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol

C24H33N3O2 — CID 157026445

IUPAC(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(N3CC[C@H](O)C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C24H33N3O2/c1-17(2)18-5-7-19(8-6-18)24(29,23(3)15-26(4)16-23)20-11-21(13-25-12-20)27-10-9-22(28)14-27/h5-8,11-13,17,22,28-29H,9-10,14-16H2,1-4H3/t22-,24-/m0/s1
InChIKeyKXIIVBZFMTXHRP-UPVQGACJSA-N
MW395.55 g/mol
LogP2.96
Rot. Bonds5

About (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol

(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol (PubChem CID 157026445) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol
PubChem CID157026445
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(N3CC[C@H](O)C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C24H33N3O2/c1-17(2)18-5-7-19(8-6-18)24(29,23(3)15-26(4)16-23)20-11-21(13-25-12-20)27-10-9-22(28)14-27/h5-8,11-13,17,22,28-29H,9-10,14-16H2,1-4H3/t22-,24-/m0/s1
InChIKeyKXIIVBZFMTXHRP-UPVQGACJSA-N
XLogP2.96
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol (CID 157026445) is (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol is CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@H](O)C3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol?
The InChIKey is KXIIVBZFMTXHRP-UPVQGACJSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-17(2)18-5-7-19(8-6-18)24(29,23(3)15-26(4)16-23)20-11-21(13-25-12-20)27-10-9-22(28)14-27/h5-8,11-13,17,22,28-29H,9-10,14-16H2,1-4H3/t22-,24-/m0/s1.
What are the key properties of (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol?
(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol has a molecular weight of 395.55 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 157026445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).