(3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C23H27ClN6O3 — CID 70889908

IUPAC(3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCn1nc(NC(=O)N2CCC3(CC2)C[C@H](c2cccc(Oc4ccc(Cl)cn4)c2)CO3)n1C
InChIInChI=1S/C23H27ClN6O3/c1-28-21(27-29(28)2)26-22(31)30-10-8-23(9-11-30)13-17(15-32-23)16-4-3-5-19(12-16)33-20-7-6-18(24)14-25-20/h3-7,12,14,17H,8-11,13,15H2,1-2H3,(H,26,27,31)/t17-/m0/s1
InChIKeyZDOGLDSUBJMJMT-KRWDZBQOSA-N
MW470.96 g/mol
LogP4.17
Rot. Bonds4

About (3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

(3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 70889908) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is (3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID70889908
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Name(3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCn1nc(NC(=O)N2CCC3(CC2)C[C@H](c2cccc(Oc4ccc(Cl)cn4)c2)CO3)n1C
InChIInChI=1S/C23H27ClN6O3/c1-28-21(27-29(28)2)26-22(31)30-10-8-23(9-11-30)13-17(15-32-23)16-4-3-5-19(12-16)33-20-7-6-18(24)14-25-20/h3-7,12,14,17H,8-11,13,15H2,1-2H3,(H,26,27,31)/t17-/m0/s1
InChIKeyZDOGLDSUBJMJMT-KRWDZBQOSA-N
XLogP4.17
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 70889908) is (3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is Cn1nc(NC(=O)N2CCC3(CC2)C[C@H](c2cccc(Oc4ccc(Cl)cn4)c2)CO3)n1C.
What is the InChIKey of (3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is ZDOGLDSUBJMJMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-28-21(27-29(28)2)26-22(31)30-10-8-23(9-11-30)13-17(15-32-23)16-4-3-5-19(12-16)33-20-7-6-18(24)14-25-20/h3-7,12,14,17H,8-11,13,15H2,1-2H3,(H,26,27,31)/t17-/m0/s1.
What are the key properties of (3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
(3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 470.96 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 70889908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).