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

C29H46N2O2 — CID 110075695

IUPAC(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone
SMILESCCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CCCCC3)CC2)C1
InChIInChI=1S/C29H46N2O2/c1-2-3-19-30-22-23-33-27-15-8-7-11-25(27)12-9-10-16-29(24-30)17-20-31(21-18-29)28(32)26-13-5-4-6-14-26/h7-8,11,15,26H,2-6,9-10,12-14,16-24H2,1H3
InChIKeyGKVKWFICXAPFMM-UHFFFAOYSA-N
MW454.70 g/mol
LogP6.08
Rot. Bonds4

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

(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone (PubChem CID 110075695) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 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)-cyclohexylmethanone.

Molecular Properties

Compound Name(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone
PubChem CID110075695
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Name(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone
SMILESCCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CCCCC3)CC2)C1
InChIInChI=1S/C29H46N2O2/c1-2-3-19-30-22-23-33-27-15-8-7-11-25(27)12-9-10-16-29(24-30)17-20-31(21-18-29)28(32)26-13-5-4-6-14-26/h7-8,11,15,26H,2-6,9-10,12-14,16-24H2,1H3
InChIKeyGKVKWFICXAPFMM-UHFFFAOYSA-N
XLogP6.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone 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)-(oxan-4-yl)methanone
CID 110072035
(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
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
(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-[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)-3-(2-methoxyphenyl)propan-1-one
CID 110075681
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
(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
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
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

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)-cyclohexylmethanone?
The IUPAC name of (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone (CID 110075695) is (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone.
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)-cyclohexylmethanone?
The canonical SMILES for (5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone is CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CCCCC3)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)-cyclohexylmethanone?
The InChIKey is GKVKWFICXAPFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-2-3-19-30-22-23-33-27-15-8-7-11-25(27)12-9-10-16-29(24-30)17-20-31(21-18-29)28(32)26-13-5-4-6-14-26/h7-8,11,15,26H,2-6,9-10,12-14,16-24H2,1H3.
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)-cyclohexylmethanone?
(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone has a molecular weight of 454.70 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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)-cyclohexylmethanone is sourced from PubChem (CID 110075695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).