1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol

C14H19BrN2O — CID 113455002

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
SMILESOC1(Cc2cncc(Br)c2)CCN2CCCCC21
InChIInChI=1S/C14H19BrN2O/c15-12-7-11(9-16-10-12)8-14(18)4-6-17-5-2-1-3-13(14)17/h7,9-10,13,18H,1-6,8H2
InChIKeyJNVXJPTWWBZFLL-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.38
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol

1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol (PubChem CID 113455002) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
PubChem CID113455002
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
SMILESOC1(Cc2cncc(Br)c2)CCN2CCCCC21
InChIInChI=1S/C14H19BrN2O/c15-12-7-11(9-16-10-12)8-14(18)4-6-17-5-2-1-3-13(14)17/h7,9-10,13,18H,1-6,8H2
InChIKeyJNVXJPTWWBZFLL-UHFFFAOYSA-N
XLogP2.38
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol (CID 113455002) is 1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol is OC1(Cc2cncc(Br)c2)CCN2CCCCC21.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
The InChIKey is JNVXJPTWWBZFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c15-12-7-11(9-16-10-12)8-14(18)4-6-17-5-2-1-3-13(14)17/h7,9-10,13,18H,1-6,8H2.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol?
1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol has a molecular weight of 311.22 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol is sourced from PubChem (CID 113455002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).