1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C21H26N4O2 — CID 164614810

IUPAC1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIInChI=1S/C21H26N4O2/c26-19(11-10-16-6-2-1-3-7-16)24-14-5-9-18(24)21(27)25-15-4-8-17(25)20-22-12-13-23-20/h1-3,6-7,12-13,17-18H,4-5,8-11,14-15H2,(H,22,23)/t17-,18-/m0/s1
InChIKeyJQTBCXRQQZIAFL-ROUUACIJSA-N
MW366.46 g/mol
LogP2.70
Rot. Bonds5

About 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 164614810) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID164614810
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIInChI=1S/C21H26N4O2/c26-19(11-10-16-6-2-1-3-7-16)24-14-5-9-18(24)21(27)25-15-4-8-17(25)20-22-12-13-23-20/h1-3,6-7,12-13,17-18H,4-5,8-11,14-15H2,(H,22,23)/t17-,18-/m0/s1
InChIKeyJQTBCXRQQZIAFL-ROUUACIJSA-N
XLogP2.70
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 164614810) is 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is JQTBCXRQQZIAFL-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-19(11-10-16-6-2-1-3-7-16)24-14-5-9-18(24)21(27)25-15-4-8-17(25)20-22-12-13-23-20/h1-3,6-7,12-13,17-18H,4-5,8-11,14-15H2,(H,22,23)/t17-,18-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 366.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 164614810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).