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

C29H37N7O2 — CID 54011977

IUPAC4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
SMILESCCCCc1cn(C2CCCCCCC2OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C29H37N7O2/c1-3-4-11-23-20-36(26-14-7-5-6-8-15-27(26)38-2)29(37)35(23)19-22-17-16-21(18-30-22)24-12-9-10-13-25(24)28-31-33-34-32-28/h9-10,12-13,16-18,20,26-27H,3-8,11,14-15,19H2,1-2H3,(H,31,32,33,34)
InChIKeyKSZMTMMIZCMAQU-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.19
Rot. Bonds9

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

4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (PubChem CID 54011977) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
PubChem CID54011977
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC Name4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
SMILESCCCCc1cn(C2CCCCCCC2OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C29H37N7O2/c1-3-4-11-23-20-36(26-14-7-5-6-8-15-27(26)38-2)29(37)35(23)19-22-17-16-21(18-30-22)24-12-9-10-13-25(24)28-31-33-34-32-28/h9-10,12-13,16-18,20,26-27H,3-8,11,14-15,19H2,1-2H3,(H,31,32,33,34)
InChIKeyKSZMTMMIZCMAQU-UHFFFAOYSA-N
XLogP5.19
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-butyl-1-(2-tert-butylcyclobutyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 54229068
4-butyl-1-[2,6-di(propan-2-yl)cyclohexyl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 54192965
4-butyl-1-(2-methoxycyclobutyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681553
4-butyl-1-(2-oxo-3-propan-2-ylcyclopropyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 54407073
1-(2-acetyl-3-propan-2-ylcyclopropyl)-4-butyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 54297706
1-benzyl-4-butyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 10183375
4-butyl-5-chloro-1-cyclohexyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 18384843
4-butyl-1-cyclopentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67755019
1-butyl-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 18384951
4-butyl-1-(2-ethylcyclooctyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681502
4-butyl-1-(4-chloro-1-methylpyrazol-5-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 19383663
4-butyl-1-(1-ethyltetrazol-5-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 19383744

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
The IUPAC name of 4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (CID 54011977) is 4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.
What is the SMILES notation for 4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
The canonical SMILES for 4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(C2CCCCCCC2OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.
What is the InChIKey of 4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
The InChIKey is KSZMTMMIZCMAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-3-4-11-23-20-36(26-14-7-5-6-8-15-27(26)38-2)29(37)35(23)19-22-17-16-21(18-30-22)24-12-9-10-13-25(24)28-31-33-34-32-28/h9-10,12-13,16-18,20,26-27H,3-8,11,14-15,19H2,1-2H3,(H,31,32,33,34).
What are the key properties of 4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one has a molecular weight of 515.66 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2-methoxycyclooctyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 54011977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).