3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide

C22H29N5O4 — CID 16722609

IUPAC3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCn1cnc2cc(C(=O)N3C4CCC3CC(O)C4)ccc21)N1CCC(O)C1
InChIInChI=1S/C22H29N5O4/c28-17-5-7-25(12-17)22(31)23-6-8-26-13-24-19-9-14(1-4-20(19)26)21(30)27-15-2-3-16(27)11-18(29)10-15/h1,4,9,13,15-18,28-29H,2-3,5-8,10-12H2,(H,23,31)
InChIKeyBLFWDGDQUYQXHQ-UHFFFAOYSA-N
MW427.51 g/mol
LogP0.94
Rot. Bonds4

About 3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide

3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide (PubChem CID 16722609) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide
PubChem CID16722609
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCn1cnc2cc(C(=O)N3C4CCC3CC(O)C4)ccc21)N1CCC(O)C1
InChIInChI=1S/C22H29N5O4/c28-17-5-7-25(12-17)22(31)23-6-8-26-13-24-19-9-14(1-4-20(19)26)21(30)27-15-2-3-16(27)11-18(29)10-15/h1,4,9,13,15-18,28-29H,2-3,5-8,10-12H2,(H,23,31)
InChIKeyBLFWDGDQUYQXHQ-UHFFFAOYSA-N
XLogP0.94
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide (CID 16722609) is 3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide is O=C(NCCn1cnc2cc(C(=O)N3C4CCC3CC(O)C4)ccc21)N1CCC(O)C1.
What is the InChIKey of 3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
The InChIKey is BLFWDGDQUYQXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c28-17-5-7-25(12-17)22(31)23-6-8-26-13-24-19-9-14(1-4-20(19)26)21(30)27-15-2-3-16(27)11-18(29)10-15/h1,4,9,13,15-18,28-29H,2-3,5-8,10-12H2,(H,23,31).
What are the key properties of 3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[2-[5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzimidazol-1-yl]ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 16722609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).