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

C21H30ClN3O2 — CID 118037561

IUPAC[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone
SMILESCN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)C3CCCC3)C2)c1
InChIInChI=1S/C21H30ClN3O2/c1-15(23-2)6-5-7-16-12-19(20(22)24-13-16)27-18-10-11-25(14-18)21(26)17-8-3-4-9-17/h5,7,12-13,15,17-18,23H,3-4,6,8-11,14H2,1-2H3/b7-5+/t15-,18+/m0/s1
InChIKeyBPHLSOBQWOHZBN-IUUIOCINSA-N
MW391.94 g/mol
LogP3.92
Rot. Bonds7

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

[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone (PubChem CID 118037561) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone
PubChem CID118037561
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone
SMILESCN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)C3CCCC3)C2)c1
InChIInChI=1S/C21H30ClN3O2/c1-15(23-2)6-5-7-16-12-19(20(22)24-13-16)27-18-10-11-25(14-18)21(26)17-8-3-4-9-17/h5,7,12-13,15,17-18,23H,3-4,6,8-11,14H2,1-2H3/b7-5+/t15-,18+/m0/s1
InChIKeyBPHLSOBQWOHZBN-IUUIOCINSA-N
XLogP3.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.92
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 [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone (CID 118037561) is [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone is CN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)C3CCCC3)C2)c1.
What is the InChIKey of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone?
The InChIKey is BPHLSOBQWOHZBN-IUUIOCINSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-15(23-2)6-5-7-16-12-19(20(22)24-13-16)27-18-10-11-25(14-18)21(26)17-8-3-4-9-17/h5,7,12-13,15,17-18,23H,3-4,6,8-11,14H2,1-2H3/b7-5+/t15-,18+/m0/s1.
What are the key properties of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone?
[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone has a molecular weight of 391.94 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 118037561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).