[(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone

C23H37N3O3 — CID 139368794

IUPAC[(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
SMILESCC(C)OCCN(C)[C@H]1CCN([C@]2(C(=O)c3ccccn3)CCOC(C)(C)C2)C1
InChIInChI=1S/C23H37N3O3/c1-18(2)28-15-13-25(5)19-9-12-26(16-19)23(10-14-29-22(3,4)17-23)21(27)20-8-6-7-11-24-20/h6-8,11,18-19H,9-10,12-17H2,1-5H3/t19-,23+/m0/s1
InChIKeyYZFGBNDNDDFNEX-WMZHIEFXSA-N
MW403.57 g/mol
LogP3.02
Rot. Bonds8

About [(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone

[(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone (PubChem CID 139368794) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is [(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
PubChem CID139368794
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Name[(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
SMILESCC(C)OCCN(C)[C@H]1CCN([C@]2(C(=O)c3ccccn3)CCOC(C)(C)C2)C1
InChIInChI=1S/C23H37N3O3/c1-18(2)28-15-13-25(5)19-9-12-26(16-19)23(10-14-29-22(3,4)17-23)21(27)20-8-6-7-11-24-20/h6-8,11,18-19H,9-10,12-17H2,1-5H3/t19-,23+/m0/s1
InChIKeyYZFGBNDNDDFNEX-WMZHIEFXSA-N
XLogP3.02
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone (CID 139368794) is [(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone is CC(C)OCCN(C)[C@H]1CCN([C@]2(C(=O)c3ccccn3)CCOC(C)(C)C2)C1.
What is the InChIKey of [(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone?
The InChIKey is YZFGBNDNDDFNEX-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-18(2)28-15-13-25(5)19-9-12-26(16-19)23(10-14-29-22(3,4)17-23)21(27)20-8-6-7-11-24-20/h6-8,11,18-19H,9-10,12-17H2,1-5H3/t19-,23+/m0/s1.
What are the key properties of [(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone?
[(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone has a molecular weight of 403.57 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 139368794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).