[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

C29H30N4O — CID 25031068

IUPAC[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C29H30N4O/c34-29(32-19-16-25(21-32)31-17-6-7-18-31)24-14-12-22(13-15-24)20-33-27-11-5-4-10-26(27)30-28(33)23-8-2-1-3-9-23/h1-5,8-15,25H,6-7,16-21H2
InChIKeyADZIWICILUZNFO-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.06
Rot. Bonds5

About [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 25031068) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
PubChem CID25031068
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C29H30N4O/c34-29(32-19-16-25(21-32)31-17-6-7-18-31)24-14-12-22(13-15-24)20-33-27-11-5-4-10-26(27)30-28(33)23-8-2-1-3-9-23/h1-5,8-15,25H,6-7,16-21H2
InChIKeyADZIWICILUZNFO-UHFFFAOYSA-N
XLogP5.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (CID 25031068) is [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is O=C(c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1)N1CCC(N2CCCC2)C1.
What is the InChIKey of [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is ADZIWICILUZNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c34-29(32-19-16-25(21-32)31-17-6-7-18-31)24-14-12-22(13-15-24)20-33-27-11-5-4-10-26(27)30-28(33)23-8-2-1-3-9-23/h1-5,8-15,25H,6-7,16-21H2.
What are the key properties of [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 450.59 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 25031068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).