3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one

C27H35N3O3 — CID 157025823

IUPAC3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one
SMILESCC(C)c1ccc([C@](O)(c2cncc(N3CC4(CCCC4)OC3=O)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C27H35N3O3/c1-19(2)20-7-9-21(10-8-20)27(32,25(3)16-29(4)17-25)22-13-23(15-28-14-22)30-18-26(33-24(30)31)11-5-6-12-26/h7-10,13-15,19,32H,5-6,11-12,16-18H2,1-4H3/t27-/m0/s1
InChIKeyJWVCLPDZEBYHAO-MHZLTWQESA-N
MW449.60 g/mol
LogP4.66
Rot. Bonds5

About 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one

3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one (PubChem CID 157025823) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one
PubChem CID157025823
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one
SMILESCC(C)c1ccc([C@](O)(c2cncc(N3CC4(CCCC4)OC3=O)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C27H35N3O3/c1-19(2)20-7-9-21(10-8-20)27(32,25(3)16-29(4)17-25)22-13-23(15-28-14-22)30-18-26(33-24(30)31)11-5-6-12-26/h7-10,13-15,19,32H,5-6,11-12,16-18H2,1-4H3/t27-/m0/s1
InChIKeyJWVCLPDZEBYHAO-MHZLTWQESA-N
XLogP4.66
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one?
The IUPAC name of 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one (CID 157025823) is 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one.
What is the SMILES notation for 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one?
The canonical SMILES for 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one is CC(C)c1ccc([C@](O)(c2cncc(N3CC4(CCCC4)OC3=O)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one?
The InChIKey is JWVCLPDZEBYHAO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H35N3O3/c1-19(2)20-7-9-21(10-8-20)27(32,25(3)16-29(4)17-25)22-13-23(15-28-14-22)30-18-26(33-24(30)31)11-5-6-12-26/h7-10,13-15,19,32H,5-6,11-12,16-18H2,1-4H3/t27-/m0/s1.
What are the key properties of 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one?
3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one has a molecular weight of 449.60 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-oxa-3-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 157025823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).