N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride

C12H17ClIN3O — CID 119457865

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC2CCC(C1)N2)c1cc(I)c[nH]1
InChIInChI=1S/C12H16IN3O.ClH/c13-7-3-11(14-6-7)12(17)16-10-4-8-1-2-9(5-10)15-8;/h3,6,8-10,14-15H,1-2,4-5H2,(H,16,17);1H
InChIKeyFTFSFNSUTJDCAB-UHFFFAOYSA-N
MW381.65 g/mol
LogP2.05
Rot. Bonds2

About N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 119457865) has the molecular formula C12H17ClIN3O and a molecular weight of 381.65 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID119457865
Molecular FormulaC12H17ClIN3O
Molecular Weight381.65 g/mol
Exact Mass381.01
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC2CCC(C1)N2)c1cc(I)c[nH]1
InChIInChI=1S/C12H16IN3O.ClH/c13-7-3-11(14-6-7)12(17)16-10-4-8-1-2-9(5-10)15-8;/h3,6,8-10,14-15H,1-2,4-5H2,(H,16,17);1H
InChIKeyFTFSFNSUTJDCAB-UHFFFAOYSA-N
XLogP2.05
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119455226
4-iodo-N-(2-methylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 120597856
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-iodothiophene-3-carboxamide;hydrochloride
CID 119456063
N-(8-azabicyclo[3.2.1]octan-3-yl)-1H-indole-2-carboxamide
CID 61237731
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-fluoro-2-iodobenzamide;hydrochloride
CID 119459355
4-iodo-N-(3-methylpiperidin-4-yl)-1H-pyrrole-2-carboxamide;hydrochloride
CID 120555713
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119456298
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide;hydrochloride
CID 119457267
N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 118947233
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-ethyl-1,2-oxazole-3-carboxamide
CID 140824507
4-iodo-N-(3-methylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 120555714
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-1H-pyrrole-3-carboxamide;hydrochloride
CID 119459094

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride (CID 119457865) is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride is Cl.O=C(NC1CC2CCC(C1)N2)c1cc(I)c[nH]1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is FTFSFNSUTJDCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O.ClH/c13-7-3-11(14-6-7)12(17)16-10-4-8-1-2-9(5-10)15-8;/h3,6,8-10,14-15H,1-2,4-5H2,(H,16,17);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 381.65 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-iodo-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119457865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).