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

C27H43N3O2 — CID 110073293

IUPAC2-(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
SMILESCN1CCC(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3)CC2)CC1
InChIInChI=1S/C27H43N3O2/c1-28-15-10-23(11-16-28)21-26(31)30-17-13-27(14-18-30)12-6-5-8-24-7-3-4-9-25(24)32-20-19-29(2)22-27/h3-4,7,9,23H,5-6,8,10-22H2,1-2H3
InChIKeyIHIDMCFMWJIDDO-UHFFFAOYSA-N
MW441.66 g/mol
LogP4.06
Rot. Bonds2

About 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

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 (PubChem CID 110073293) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID110073293
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC Name2-(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
SMILESCN1CCC(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3)CC2)CC1
InChIInChI=1S/C27H43N3O2/c1-28-15-10-23(11-16-28)21-26(31)30-17-13-27(14-18-30)12-6-5-8-24-7-3-4-9-25(24)32-20-19-29(2)22-27/h3-4,7,9,23H,5-6,8,10-22H2,1-2H3
InChIKeyIHIDMCFMWJIDDO-UHFFFAOYSA-N
XLogP4.06
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[2-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-2-oxoethoxy]acetic acid
CID 110072297
2-cyclopentyl-1-[5-[(4-methoxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110067226
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
(2-methylphenyl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 133072933
(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
(3R)-1'-(2-cyclopentylacetyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133067025
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
(1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 110068733
1'-(3-cyclopentylpropanoyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066229
1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-phenoxyethanone
CID 133074049
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is IHIDMCFMWJIDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O2/c1-28-15-10-23(11-16-28)21-26(31)30-17-13-27(14-18-30)12-6-5-8-24-7-3-4-9-25(24)32-20-19-29(2)22-27/h3-4,7,9,23H,5-6,8,10-22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 441.66 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110073293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).