3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one

C21H30N4O2 — CID 140909083

IUPAC3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one
SMILESCCOC[C@]1(CCn2cc[nH]c2=O)CCN(C2(c3ccc(C)nc3)CC2)C1
InChIInChI=1S/C21H30N4O2/c1-3-27-16-20(8-11-24-13-10-22-19(24)26)9-12-25(15-20)21(6-7-21)18-5-4-17(2)23-14-18/h4-5,10,13-14H,3,6-9,11-12,15-16H2,1-2H3,(H,22,26)/t20-/m1/s1
InChIKeyXSDVLOAFSVNPIX-HXUWFJFHSA-N
MW370.50 g/mol
LogP2.69
Rot. Bonds8

About 3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one

3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one (PubChem CID 140909083) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one
PubChem CID140909083
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one
SMILESCCOC[C@]1(CCn2cc[nH]c2=O)CCN(C2(c3ccc(C)nc3)CC2)C1
InChIInChI=1S/C21H30N4O2/c1-3-27-16-20(8-11-24-13-10-22-19(24)26)9-12-25(15-20)21(6-7-21)18-5-4-17(2)23-14-18/h4-5,10,13-14H,3,6-9,11-12,15-16H2,1-2H3,(H,22,26)/t20-/m1/s1
InChIKeyXSDVLOAFSVNPIX-HXUWFJFHSA-N
XLogP2.69
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one?
The IUPAC name of 3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one (CID 140909083) is 3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one is CCOC[C@]1(CCn2cc[nH]c2=O)CCN(C2(c3ccc(C)nc3)CC2)C1.
What is the InChIKey of 3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one?
The InChIKey is XSDVLOAFSVNPIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-3-27-16-20(8-11-24-13-10-22-19(24)26)9-12-25(15-20)21(6-7-21)18-5-4-17(2)23-14-18/h4-5,10,13-14H,3,6-9,11-12,15-16H2,1-2H3,(H,22,26)/t20-/m1/s1.
What are the key properties of 3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one?
3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one has a molecular weight of 370.50 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-(ethoxymethyl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-1H-imidazol-2-one is sourced from PubChem (CID 140909083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).