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

C28H44N2O3 — CID 110072035

IUPAC(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-(oxan-4-yl)methanone
SMILESCCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CCOCC3)CC2)C1
InChIInChI=1S/C28H44N2O3/c1-2-3-16-29-19-22-33-26-10-5-4-8-24(26)9-6-7-13-28(23-29)14-17-30(18-15-28)27(31)25-11-20-32-21-12-25/h4-5,8,10,25H,2-3,6-7,9,11-23H2,1H3
InChIKeyHQHRDTJFEBMYHF-UHFFFAOYSA-N
MW456.67 g/mol
LogP4.93
Rot. Bonds4

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

(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-(oxan-4-yl)methanone (PubChem CID 110072035) has the molecular formula C28H44N2O3 and a molecular weight of 456.67 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)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-(oxan-4-yl)methanone
PubChem CID110072035
Molecular FormulaC28H44N2O3
Molecular Weight456.67 g/mol
Exact Mass456.34
IUPAC Name(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-(oxan-4-yl)methanone
SMILESCCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CCOCC3)CC2)C1
InChIInChI=1S/C28H44N2O3/c1-2-3-16-29-19-22-33-26-10-5-4-8-24(26)9-6-7-13-28(23-29)14-17-30(18-15-28)27(31)25-11-20-32-21-12-25/h4-5,8,10,25H,2-3,6-7,9,11-23H2,1H3
InChIKeyHQHRDTJFEBMYHF-UHFFFAOYSA-N
XLogP4.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-(oxan-4-yl)methanone 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)-cyclohexylmethanone
CID 110075695
(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
cyclopropyl-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 133073993
(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
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
1-[3-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl)azetidin-1-yl]ethanone
CID 110073286
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
cyclohexyl-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067150
2-cyclopropyl-1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 133074011
2-(1-methylpiperidin-4-yl)-1-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
CID 110073293
1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone
CID 110066364
(1-cyclohexylazetidin-3-yl)-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110066365

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)-(oxan-4-yl)methanone?
The IUPAC name of (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) is (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-(oxan-4-yl)methanone.
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)-(oxan-4-yl)methanone?
The canonical SMILES for (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-(oxan-4-yl)methanone is CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CCOCC3)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)-(oxan-4-yl)methanone?
The InChIKey is HQHRDTJFEBMYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O3/c1-2-3-16-29-19-22-33-26-10-5-4-8-24(26)9-6-7-13-28(23-29)14-17-30(18-15-28)27(31)25-11-20-32-21-12-25/h4-5,8,10,25H,2-3,6-7,9,11-23H2,1H3.
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)-(oxan-4-yl)methanone?
(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-(oxan-4-yl)methanone has a molecular weight of 456.67 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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)-(oxan-4-yl)methanone is sourced from PubChem (CID 110072035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).