3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C18H18ClIN4O — CID 11271332

IUPAC3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1ccc(I)cc1)N1C2CCC1CN(c1ncccc1Cl)C2
InChIInChI=1S/C18H18ClIN4O/c19-16-2-1-9-21-17(16)23-10-14-7-8-15(11-23)24(14)18(25)22-13-5-3-12(20)4-6-13/h1-6,9,14-15H,7-8,10-11H2,(H,22,25)
InChIKeyYYQLTRKQTUCTAL-UHFFFAOYSA-N
MW468.73 g/mol
LogP4.22
Rot. Bonds2

About 3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 11271332) has the molecular formula C18H18ClIN4O and a molecular weight of 468.73 g/mol. Its IUPAC name is 3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID11271332
Molecular FormulaC18H18ClIN4O
Molecular Weight468.73 g/mol
Exact Mass468.02
IUPAC Name3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1ccc(I)cc1)N1C2CCC1CN(c1ncccc1Cl)C2
InChIInChI=1S/C18H18ClIN4O/c19-16-2-1-9-21-17(16)23-10-14-7-8-15(11-23)24(14)18(25)22-13-5-3-12(20)4-6-13/h1-6,9,14-15H,7-8,10-11H2,(H,22,25)
InChIKeyYYQLTRKQTUCTAL-UHFFFAOYSA-N
XLogP4.22
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.73
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 11315855
4-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]piperazine-1-carboxamide
CID 21037631
N-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 146075621
(3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide
CID 69222113
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997
3-methyl-N-phenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 3050914
3-chloro-2-(3-methylazetidin-1-yl)pyridine
CID 103094608
4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide
CID 142110737
N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 20720906
N-(4-chlorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 58346132
N-[1-(3-chloro-2-pyridinyl)azetidin-3-yl]pyrimidin-2-amine
CID 121184363
N-(4-chlorophenyl)-3-[(3-chloro-2-pyridinyl)oxy]azetidine-1-carboxamide
CID 122248083

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 11271332) is 3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1ccc(I)cc1)N1C2CCC1CN(c1ncccc1Cl)C2.
What is the InChIKey of 3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is YYQLTRKQTUCTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClIN4O/c19-16-2-1-9-21-17(16)23-10-14-7-8-15(11-23)24(14)18(25)22-13-5-3-12(20)4-6-13/h1-6,9,14-15H,7-8,10-11H2,(H,22,25).
What are the key properties of 3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 468.73 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 11271332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).