1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C21H32ClN3O2 — CID 118037650

IUPAC1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1
InChIInChI=1S/C21H32ClN3O2/c1-15(23-5)7-6-8-16-11-18(20(22)24-13-16)27-17-9-10-25(14-17)19(26)12-21(2,3)4/h6,8,11,13,15,17,23H,7,9-10,12,14H2,1-5H3/b8-6+/t15-,17+/m0/s1
InChIKeyJQWRUJWATIAXQX-FJVHFBRSSA-N
MW393.96 g/mol
LogP4.16
Rot. Bonds7

About 1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 118037650) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID118037650
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1
InChIInChI=1S/C21H32ClN3O2/c1-15(23-5)7-6-8-16-11-18(20(22)24-13-16)27-17-9-10-25(14-17)19(26)12-21(2,3)4/h6,8,11,13,15,17,23H,7,9-10,12,14H2,1-5H3/b8-6+/t15-,17+/m0/s1
InChIKeyJQWRUJWATIAXQX-FJVHFBRSSA-N
XLogP4.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 118037650) is 1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)CC(C)(C)C)C2)c1.
What is the InChIKey of 1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is JQWRUJWATIAXQX-FJVHFBRSSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-15(23-5)7-6-8-16-11-18(20(22)24-13-16)27-17-9-10-25(14-17)19(26)12-21(2,3)4/h6,8,11,13,15,17,23H,7,9-10,12,14H2,1-5H3/b8-6+/t15-,17+/m0/s1.
What are the key properties of 1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 393.96 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 118037650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).