3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one

C28H31N5O2 — CID 118125468

IUPAC3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one
SMILESCn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIInChI=1S/C28H31N5O2/c1-28(2)27(35)33(17-18-12-13-32(16-18)26(34)21-8-9-21)25(30-28)20-6-4-19(5-7-20)22-10-11-24-23(14-22)15-29-31(24)3/h4-7,10-11,14-15,18,21H,8-9,12-13,16-17H2,1-3H3/t18-/m1/s1
InChIKeyDECUYALVQMJPQR-GOSISDBHSA-N
MW469.59 g/mol
LogP3.87
Rot. Bonds5

About 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one

3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one (PubChem CID 118125468) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one.

Molecular Properties

Compound Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one
PubChem CID118125468
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one
SMILESCn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIInChI=1S/C28H31N5O2/c1-28(2)27(35)33(17-18-12-13-32(16-18)26(34)21-8-9-21)25(30-28)20-6-4-19(5-7-20)22-10-11-24-23(14-22)15-29-31(24)3/h4-7,10-11,14-15,18,21H,8-9,12-13,16-17H2,1-3H3/t18-/m1/s1
InChIKeyDECUYALVQMJPQR-GOSISDBHSA-N
XLogP3.87
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one?
The IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one (CID 118125468) is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one.
What is the SMILES notation for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one?
The canonical SMILES for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one is Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21.
What is the InChIKey of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one?
The InChIKey is DECUYALVQMJPQR-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-28(2)27(35)33(17-18-12-13-32(16-18)26(34)21-8-9-21)25(30-28)20-6-4-19(5-7-20)22-10-11-24-23(14-22)15-29-31(24)3/h4-7,10-11,14-15,18,21H,8-9,12-13,16-17H2,1-3H3/t18-/m1/s1.
What are the key properties of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one?
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one has a molecular weight of 469.59 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[4-(1-methylindazol-5-yl)phenyl]imidazol-4-one is sourced from PubChem (CID 118125468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).