4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C30H39N7O — CID 139681502

IUPAC4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
SMILESCCCCc1cn(C2CCCCCCC2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C30H39N7O/c1-3-5-13-24-21-37(28-16-9-7-6-8-12-23(28)4-2)30(38)36(24)20-22-17-18-27(31-19-22)25-14-10-11-15-26(25)29-32-34-35-33-29/h10-11,14-15,17-19,21,23,28H,3-9,12-13,16,20H2,1-2H3,(H,32,33,34,35)
InChIKeyWKIRNTYDKNLIBG-UHFFFAOYSA-N
MW513.69 g/mol
LogP6.20
Rot. Bonds9

About 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 139681502) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
PubChem CID139681502
Molecular FormulaC30H39N7O
Molecular Weight513.69 g/mol
Exact Mass513.32
IUPAC Name4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
SMILESCCCCc1cn(C2CCCCCCC2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C30H39N7O/c1-3-5-13-24-21-37(28-16-9-7-6-8-12-23(28)4-2)30(38)36(24)20-22-17-18-27(31-19-22)25-14-10-11-15-26(25)29-32-34-35-33-29/h10-11,14-15,17-19,21,23,28H,3-9,12-13,16,20H2,1-2H3,(H,32,33,34,35)
InChIKeyWKIRNTYDKNLIBG-UHFFFAOYSA-N
XLogP6.20
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one with MolForge

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Related Compounds

4-butyl-1-(2-propylcycloheptyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 54417509
4-butyl-1-(2-tert-butylcyclohexyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 54488659
4-butyl-1-(2-hydroxycyclopropyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681560
4-butyl-1-(2-methoxycyclobutyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681553
2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-3-ethylcyclopentane-1-carboxylic acid
CID 54058934
4-butyl-1-(2-ethylcyclobutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681547
4-butyl-1-cyclopentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67755019
4-butyl-1-(2,8-diethylcyclooctyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 67809595
4-butyl-1-(1-ethylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 15293155
4-butyl-1-cyclohexyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384478
4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 54011977
4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383672

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?
The IUPAC name of 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 139681502) is 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.
What is the SMILES notation for 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?
The canonical SMILES for 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(C2CCCCCCC2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.
What is the InChIKey of 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?
The InChIKey is WKIRNTYDKNLIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O/c1-3-5-13-24-21-37(28-16-9-7-6-8-12-23(28)4-2)30(38)36(24)20-22-17-18-27(31-19-22)25-14-10-11-15-26(25)29-32-34-35-33-29/h10-11,14-15,17-19,21,23,28H,3-9,12-13,16,20H2,1-2H3,(H,32,33,34,35).
What are the key properties of 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?
4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 513.69 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 139681502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).