4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one

C28H39N3O3 — CID 110068842

IUPAC4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
SMILESCC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc[nH]c(=O)c3)CC2)C1
InChIInChI=1S/C28H39N3O3/c1-22(2)20-30-17-18-34-25-9-4-3-7-23(25)8-5-6-11-28(21-30)12-15-31(16-13-28)27(33)24-10-14-29-26(32)19-24/h3-4,7,9-10,14,19,22H,5-6,8,11-13,15-18,20-21H2,1-2H3,(H,29,32)
InChIKeyZGLCZFKSRGPJAW-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.36
Rot. Bonds3

About 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one

4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one (PubChem CID 110068842) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
PubChem CID110068842
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
SMILESCC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc[nH]c(=O)c3)CC2)C1
InChIInChI=1S/C28H39N3O3/c1-22(2)20-30-17-18-34-25-9-4-3-7-23(25)8-5-6-11-28(21-30)12-15-31(16-13-28)27(33)24-10-14-29-26(32)19-24/h3-4,7,9-10,14,19,22H,5-6,8,11-13,15-18,20-21H2,1-2H3,(H,29,32)
InChIKeyZGLCZFKSRGPJAW-UHFFFAOYSA-N
XLogP4.36
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

4-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl)-1H-pyridin-2-one
CID 110068742
4-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
CID 110068781
(4-methylphenyl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110075651
[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(1-methylpyrazol-4-yl)methanone
CID 110072008
(5-methyl-1,2-oxazol-3-yl)-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110072010
1H-indazol-3-yl-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110068821
1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-phenylethanone
CID 110075671
2-(1,3-benzodioxol-5-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110071987
2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110068809
2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110068971
(4-methoxyphenyl)-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067237
[4-(2-methylpropoxy)phenyl]-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110066405

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one (CID 110068842) is 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one is CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc[nH]c(=O)c3)CC2)C1.
What is the InChIKey of 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?
The InChIKey is ZGLCZFKSRGPJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-22(2)20-30-17-18-34-25-9-4-3-7-23(25)8-5-6-11-28(21-30)12-15-31(16-13-28)27(33)24-10-14-29-26(32)19-24/h3-4,7,9-10,14,19,22H,5-6,8,11-13,15-18,20-21H2,1-2H3,(H,29,32).
What are the key properties of 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one?
4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one has a molecular weight of 465.64 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 110068842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).