3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane

C16H22Cl2N2 — CID 63481590

IUPAC3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane
SMILESClc1ccc(Cl)c(CN2CCC3(CCCCC3)CC2)n1
InChIInChI=1S/C16H22Cl2N2/c17-13-4-5-15(18)19-14(13)12-20-10-8-16(9-11-20)6-2-1-3-7-16/h4-5H,1-3,6-12H2
InChIKeyFTOOHKBWWZGWJX-UHFFFAOYSA-N
MW313.27 g/mol
LogP4.93
Rot. Bonds2

About 3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane

3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane (PubChem CID 63481590) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane
PubChem CID63481590
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane
SMILESClc1ccc(Cl)c(CN2CCC3(CCCCC3)CC2)n1
InChIInChI=1S/C16H22Cl2N2/c17-13-4-5-15(18)19-14(13)12-20-10-8-16(9-11-20)6-2-1-3-7-16/h4-5H,1-3,6-12H2
InChIKeyFTOOHKBWWZGWJX-UHFFFAOYSA-N
XLogP4.93
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane?
The IUPAC name of 3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane (CID 63481590) is 3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane is Clc1ccc(Cl)c(CN2CCC3(CCCCC3)CC2)n1.
What is the InChIKey of 3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane?
The InChIKey is FTOOHKBWWZGWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c17-13-4-5-15(18)19-14(13)12-20-10-8-16(9-11-20)6-2-1-3-7-16/h4-5H,1-3,6-12H2.
What are the key properties of 3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane?
3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane has a molecular weight of 313.27 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-dichloro-2-pyridinyl)methyl]-3-azaspiro[5.5]undecane is sourced from PubChem (CID 63481590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).