(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone

C27H38N4O2 — CID 110072032

IUPAC(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone
SMILESCCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cncnc3)CC2)C1
InChIInChI=1S/C27H38N4O2/c1-2-3-14-30-17-18-33-25-10-5-4-8-23(25)9-6-7-11-27(21-30)12-15-31(16-13-27)26(32)24-19-28-22-29-20-24/h4-5,8,10,19-20,22H,2-3,6-7,9,11-18,21H2,1H3
InChIKeyXGBPYUXLDVOFKU-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.61
Rot. Bonds4

About (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone

(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone (PubChem CID 110072032) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone
PubChem CID110072032
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone
SMILESCCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cncnc3)CC2)C1
InChIInChI=1S/C27H38N4O2/c1-2-3-14-30-17-18-33-25-10-5-4-8-23(25)9-6-7-11-27(21-30)12-15-31(16-13-27)26(32)24-19-28-22-29-20-24/h4-5,8,10,19-20,22H,2-3,6-7,9,11-18,21H2,1H3
InChIKeyXGBPYUXLDVOFKU-UHFFFAOYSA-N
XLogP4.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone with MolForge

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Related Compounds

(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrazin-2-ylmethanone
CID 110072030
(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone
CID 110075695
(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-(oxan-4-yl)methanone
CID 110072035
1-(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-3-(2-methoxyphenyl)propan-1-one
CID 110075681
[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
1-(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-2-(3-methoxyphenoxy)ethanone
CID 110072056
(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
(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
1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
CID 110067136
(4-chlorophenyl)-[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 110067268
(5-methyl-1,2-oxazol-4-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 110068724
[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone
CID 110067275

Frequently Asked Questions

What is the IUPAC name of (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone?
The IUPAC name of (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone (CID 110072032) is (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone.
What is the SMILES notation for (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone?
The canonical SMILES for (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone is CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cncnc3)CC2)C1.
What is the InChIKey of (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone?
The InChIKey is XGBPYUXLDVOFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-2-3-14-30-17-18-33-25-10-5-4-8-23(25)9-6-7-11-27(21-30)12-15-31(16-13-27)26(32)24-19-28-22-29-20-24/h4-5,8,10,19-20,22H,2-3,6-7,9,11-18,21H2,1H3.
What are the key properties of (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone?
(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone has a molecular weight of 450.63 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone is sourced from PubChem (CID 110072032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).