3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one

C29H33N5O3 — CID 118125423

IUPAC3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one
SMILESCc1cc(-c2ccc3c(c2)ncn3C)ccc1C1=NC(C)(C)C(=O)N1CC1CCN(C(=O)C2(O)CC2)C1
InChIInChI=1S/C29H33N5O3/c1-18-13-20(21-6-8-24-23(14-21)30-17-32(24)4)5-7-22(18)25-31-28(2,3)26(35)34(25)16-19-9-12-33(15-19)27(36)29(37)10-11-29/h5-8,13-14,17,19,37H,9-12,15-16H2,1-4H3
InChIKeyKDGDSGHLTUVPGB-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.29
Rot. Bonds5

About 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one

3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one (PubChem CID 118125423) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one.

Molecular Properties

Compound Name3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one
PubChem CID118125423
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one
SMILESCc1cc(-c2ccc3c(c2)ncn3C)ccc1C1=NC(C)(C)C(=O)N1CC1CCN(C(=O)C2(O)CC2)C1
InChIInChI=1S/C29H33N5O3/c1-18-13-20(21-6-8-24-23(14-21)30-17-32(24)4)5-7-22(18)25-31-28(2,3)26(35)34(25)16-19-9-12-33(15-19)27(36)29(37)10-11-29/h5-8,13-14,17,19,37H,9-12,15-16H2,1-4H3
InChIKeyKDGDSGHLTUVPGB-UHFFFAOYSA-N
XLogP3.29
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one?
The IUPAC name of 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one (CID 118125423) is 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one.
What is the SMILES notation for 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one?
The canonical SMILES for 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one is Cc1cc(-c2ccc3c(c2)ncn3C)ccc1C1=NC(C)(C)C(=O)N1CC1CCN(C(=O)C2(O)CC2)C1.
What is the InChIKey of 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one?
The InChIKey is KDGDSGHLTUVPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-18-13-20(21-6-8-24-23(14-21)30-17-32(24)4)5-7-22(18)25-31-28(2,3)26(35)34(25)16-19-9-12-33(15-19)27(36)29(37)10-11-29/h5-8,13-14,17,19,37H,9-12,15-16H2,1-4H3.
What are the key properties of 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one?
3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one has a molecular weight of 499.62 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-[2-methyl-4-(1-methylbenzimidazol-5-yl)phenyl]imidazol-4-one is sourced from PubChem (CID 118125423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).