8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one

C24H27N5O2 — CID 155267696

IUPAC8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one
SMILESCn1cnc2cc(-c3ccc(C(=O)N4CCNC(=O)C5(CCC5)NCC4)cc3)ccc21
InChIInChI=1S/C24H27N5O2/c1-28-16-26-20-15-19(7-8-21(20)28)17-3-5-18(6-4-17)22(30)29-13-11-25-23(31)24(9-2-10-24)27-12-14-29/h3-8,15-16,27H,2,9-14H2,1H3,(H,25,31)
InChIKeyMOFGSQXIFKZKLB-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.32
Rot. Bonds2

About 8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one

8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one (PubChem CID 155267696) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one.

Molecular Properties

Compound Name8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one
PubChem CID155267696
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one
SMILESCn1cnc2cc(-c3ccc(C(=O)N4CCNC(=O)C5(CCC5)NCC4)cc3)ccc21
InChIInChI=1S/C24H27N5O2/c1-28-16-26-20-15-19(7-8-21(20)28)17-3-5-18(6-4-17)22(30)29-13-11-25-23(31)24(9-2-10-24)27-12-14-29/h3-8,15-16,27H,2,9-14H2,1H3,(H,25,31)
InChIKeyMOFGSQXIFKZKLB-UHFFFAOYSA-N
XLogP2.32
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one?
The IUPAC name of 8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one (CID 155267696) is 8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one.
What is the SMILES notation for 8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one?
The canonical SMILES for 8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one is Cn1cnc2cc(-c3ccc(C(=O)N4CCNC(=O)C5(CCC5)NCC4)cc3)ccc21.
What is the InChIKey of 8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one?
The InChIKey is MOFGSQXIFKZKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-28-16-26-20-15-19(7-8-21(20)28)17-3-5-18(6-4-17)22(30)29-13-11-25-23(31)24(9-2-10-24)27-12-14-29/h3-8,15-16,27H,2,9-14H2,1H3,(H,25,31).
What are the key properties of 8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one?
8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one has a molecular weight of 417.51 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-methylbenzimidazol-5-yl)benzoyl]-5,8,11-triazaspiro[3.8]dodecan-12-one is sourced from PubChem (CID 155267696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).