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

C27H39N3O2 — CID 157026096

IUPAC2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(N3CC[C@H](C(C)(C)O)C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C27H39N3O2/c1-19(2)20-7-9-21(10-8-20)27(32,26(5)17-29(6)18-26)23-13-24(15-28-14-23)30-12-11-22(16-30)25(3,4)31/h7-10,13-15,19,22,31-32H,11-12,16-18H2,1-6H3/t22-,27-/m0/s1
InChIKeyRMGRMAXFZHSYIR-CUNXSJBXSA-N
MW437.63 g/mol
LogP3.99
Rot. Bonds6

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

2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol (PubChem CID 157026096) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol
PubChem CID157026096
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(N3CC[C@H](C(C)(C)O)C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C27H39N3O2/c1-19(2)20-7-9-21(10-8-20)27(32,26(5)17-29(6)18-26)23-13-24(15-28-14-23)30-12-11-22(16-30)25(3,4)31/h7-10,13-15,19,22,31-32H,11-12,16-18H2,1-6H3/t22-,27-/m0/s1
InChIKeyRMGRMAXFZHSYIR-CUNXSJBXSA-N
XLogP3.99
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol?
The IUPAC name of 2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol (CID 157026096) is 2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol is CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@H](C(C)(C)O)C3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol?
The InChIKey is RMGRMAXFZHSYIR-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-19(2)20-7-9-21(10-8-20)27(32,26(5)17-29(6)18-26)23-13-24(15-28-14-23)30-12-11-22(16-30)25(3,4)31/h7-10,13-15,19,22,31-32H,11-12,16-18H2,1-6H3/t22-,27-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol?
2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol has a molecular weight of 437.63 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 157026096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).