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

C25H35N3O2 — CID 157026114

IUPAC(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-3-methylpyrrolidin-3-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(N3CC[C@](C)(O)C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C25H35N3O2/c1-18(2)19-6-8-20(9-7-19)25(30,23(3)15-27(5)16-23)21-12-22(14-26-13-21)28-11-10-24(4,29)17-28/h6-9,12-14,18,29-30H,10-11,15-17H2,1-5H3/t24-,25-/m0/s1
InChIKeyWAIHXVBFHGYPGD-DQEYMECFSA-N
MW409.57 g/mol
LogP3.35
Rot. Bonds5

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

(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-3-methylpyrrolidin-3-ol (PubChem CID 157026114) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-3-methylpyrrolidin-3-ol
PubChem CID157026114
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-3-methylpyrrolidin-3-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(N3CC[C@](C)(O)C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C25H35N3O2/c1-18(2)19-6-8-20(9-7-19)25(30,23(3)15-27(5)16-23)21-12-22(14-26-13-21)28-11-10-24(4,29)17-28/h6-9,12-14,18,29-30H,10-11,15-17H2,1-5H3/t24-,25-/m0/s1
InChIKeyWAIHXVBFHGYPGD-DQEYMECFSA-N
XLogP3.35
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.35
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]-3-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-3-methylpyrrolidin-3-ol (CID 157026114) is (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-3-methylpyrrolidin-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]-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-3-methylpyrrolidin-3-ol is CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@](C)(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]-3-methylpyrrolidin-3-ol?
The InChIKey is WAIHXVBFHGYPGD-DQEYMECFSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-18(2)19-6-8-20(9-7-19)25(30,23(3)15-27(5)16-23)21-12-22(14-26-13-21)28-11-10-24(4,29)17-28/h6-9,12-14,18,29-30H,10-11,15-17H2,1-5H3/t24-,25-/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]-3-methylpyrrolidin-3-ol?
(3S)-1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-3-methylpyrrolidin-3-ol has a molecular weight of 409.57 g/mol, XLogP of 3.35, 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]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 157026114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).