3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one

C29H29FN4O2 — CID 118125395

IUPAC3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one
SMILESCC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2F)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C29H29FN4O2/c1-29(2)28(36)34(17-18-11-13-33(16-18)27(35)20-6-7-20)26(32-29)23-10-9-21(14-24(23)30)22-8-5-19-4-3-12-31-25(19)15-22/h3-5,8-10,12,14-15,18,20H,6-7,11,13,16-17H2,1-2H3/t18-/m1/s1
InChIKeyVBTHWGJFPDQAPR-GOSISDBHSA-N
MW484.58 g/mol
LogP4.67
Rot. Bonds5

About 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one

3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one (PubChem CID 118125395) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one.

Molecular Properties

Compound Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one
PubChem CID118125395
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one
SMILESCC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2F)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIInChI=1S/C29H29FN4O2/c1-29(2)28(36)34(17-18-11-13-33(16-18)27(35)20-6-7-20)26(32-29)23-10-9-21(14-24(23)30)22-8-5-19-4-3-12-31-25(19)15-22/h3-5,8-10,12,14-15,18,20H,6-7,11,13,16-17H2,1-2H3/t18-/m1/s1
InChIKeyVBTHWGJFPDQAPR-GOSISDBHSA-N
XLogP4.67
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one?
The IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one (CID 118125395) is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one.
What is the SMILES notation for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one?
The canonical SMILES for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one is CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2F)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O.
What is the InChIKey of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one?
The InChIKey is VBTHWGJFPDQAPR-GOSISDBHSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-29(2)28(36)34(17-18-11-13-33(16-18)27(35)20-6-7-20)26(32-29)23-10-9-21(14-24(23)30)22-8-5-19-4-3-12-31-25(19)15-22/h3-5,8-10,12,14-15,18,20H,6-7,11,13,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one?
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one has a molecular weight of 484.58 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-(2-fluoro-4-quinolin-7-ylphenyl)-5,5-dimethylimidazol-4-one is sourced from PubChem (CID 118125395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).