3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one

C18H29ClN4O — CID 56701527

IUPAC3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
SMILESCCCCc1nc(Cl)c(CN2CCC3(CCNC(=O)CC3)CC2)[nH]1
InChIInChI=1S/C18H29ClN4O/c1-2-3-4-15-21-14(17(19)22-15)13-23-11-8-18(9-12-23)6-5-16(24)20-10-7-18/h2-13H2,1H3,(H,20,24)(H,21,22)
InChIKeyQCCYLJLYLOYMIT-UHFFFAOYSA-N
MW352.91 g/mol
LogP3.29
Rot. Bonds5

About 3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one

3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one (PubChem CID 56701527) has the molecular formula C18H29ClN4O and a molecular weight of 352.91 g/mol. Its IUPAC name is 3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
PubChem CID56701527
Molecular FormulaC18H29ClN4O
Molecular Weight352.91 g/mol
Exact Mass352.20
IUPAC Name3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
SMILESCCCCc1nc(Cl)c(CN2CCC3(CCNC(=O)CC3)CC2)[nH]1
InChIInChI=1S/C18H29ClN4O/c1-2-3-4-15-21-14(17(19)22-15)13-23-11-8-18(9-12-23)6-5-16(24)20-10-7-18/h2-13H2,1H3,(H,20,24)(H,21,22)
InChIKeyQCCYLJLYLOYMIT-UHFFFAOYSA-N
XLogP3.29
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one?
The IUPAC name of 3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one (CID 56701527) is 3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one is CCCCc1nc(Cl)c(CN2CCC3(CCNC(=O)CC3)CC2)[nH]1.
What is the InChIKey of 3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one?
The InChIKey is QCCYLJLYLOYMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O/c1-2-3-4-15-21-14(17(19)22-15)13-23-11-8-18(9-12-23)6-5-16(24)20-10-7-18/h2-13H2,1H3,(H,20,24)(H,21,22).
What are the key properties of 3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one?
3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one has a molecular weight of 352.91 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 56701527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).