2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane

C28H32ClN3O — CID 121413012

IUPAC2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane
SMILESClc1ccc(C(c2ccccn2)N2CCC3(CCN(CCOc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C28H32ClN3O/c29-24-11-9-23(10-12-24)27(26-8-4-5-16-30-26)32-19-15-28(22-32)13-17-31(18-14-28)20-21-33-25-6-2-1-3-7-25/h1-12,16,27H,13-15,17-22H2
InChIKeyJDKHJTZHUVFMQJ-UHFFFAOYSA-N
MW462.04 g/mol
LogP5.69
Rot. Bonds7

About 2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane

2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane (PubChem CID 121413012) has the molecular formula C28H32ClN3O and a molecular weight of 462.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane
PubChem CID121413012
Molecular FormulaC28H32ClN3O
Molecular Weight462.04 g/mol
Exact Mass461.22
IUPAC Name2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane
SMILESClc1ccc(C(c2ccccn2)N2CCC3(CCN(CCOc4ccccc4)CC3)C2)cc1
InChIInChI=1S/C28H32ClN3O/c29-24-11-9-23(10-12-24)27(26-8-4-5-16-30-26)32-19-15-28(22-32)13-17-31(18-14-28)20-21-33-25-6-2-1-3-7-25/h1-12,16,27H,13-15,17-22H2
InChIKeyJDKHJTZHUVFMQJ-UHFFFAOYSA-N
XLogP5.69
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane (CID 121413012) is 2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane is Clc1ccc(C(c2ccccn2)N2CCC3(CCN(CCOc4ccccc4)CC3)C2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane?
The InChIKey is JDKHJTZHUVFMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O/c29-24-11-9-23(10-12-24)27(26-8-4-5-16-30-26)32-19-15-28(22-32)13-17-31(18-14-28)20-21-33-25-6-2-1-3-7-25/h1-12,16,27H,13-15,17-22H2.
What are the key properties of 2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane?
2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane has a molecular weight of 462.04 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-pyridin-2-ylmethyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 121413012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).