N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide

C23H28N4O3 — CID 3234865

IUPACN-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)cc1
InChIInChI=1S/C23H28N4O3/c1-30-20-4-2-19(3-5-20)25-22(29)27-16-10-23(11-17-27)8-14-26(15-9-23)21(28)18-6-12-24-13-7-18/h2-7,12-13H,8-11,14-17H2,1H3,(H,25,29)
InChIKeyLUBJMUYXZUMIEQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.64
Rot. Bonds3

About N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide

N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide (PubChem CID 3234865) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
PubChem CID3234865
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)cc1
InChIInChI=1S/C23H28N4O3/c1-30-20-4-2-19(3-5-20)25-22(29)27-16-10-23(11-17-27)8-14-26(15-9-23)21(28)18-6-12-24-13-7-18/h2-7,12-13H,8-11,14-17H2,1H3,(H,25,29)
InChIKeyLUBJMUYXZUMIEQ-UHFFFAOYSA-N
XLogP3.64
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide (CID 3234865) is N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide is COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The InChIKey is LUBJMUYXZUMIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-30-20-4-2-19(3-5-20)25-22(29)27-16-10-23(11-17-27)8-14-26(15-9-23)21(28)18-6-12-24-13-7-18/h2-7,12-13H,8-11,14-17H2,1H3,(H,25,29).
What are the key properties of N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-9-(pyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 3234865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).