(3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C25H39N3O2 — CID 133073392

IUPAC(3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESC[C@H]1Oc2ccccc2CCCCC2(CCN(C3CCN(C)CC3)CC2)CNC1=O
InChIInChI=1S/C25H39N3O2/c1-20-24(29)26-19-25(12-6-5-8-21-7-3-4-9-23(21)30-20)13-17-28(18-14-25)22-10-15-27(2)16-11-22/h3-4,7,9,20,22H,5-6,8,10-19H2,1-2H3,(H,26,29)/t20-/m1/s1
InChIKeyCZSQNSVFPZXBED-HXUWFJFHSA-N
MW413.61 g/mol
LogP3.47
Rot. Bonds1

About (3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 133073392) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is (3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name(3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
PubChem CID133073392
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name(3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESC[C@H]1Oc2ccccc2CCCCC2(CCN(C3CCN(C)CC3)CC2)CNC1=O
InChIInChI=1S/C25H39N3O2/c1-20-24(29)26-19-25(12-6-5-8-21-7-3-4-9-23(21)30-20)13-17-28(18-14-25)22-10-15-27(2)16-11-22/h3-4,7,9,20,22H,5-6,8,10-19H2,1-2H3,(H,26,29)/t20-/m1/s1
InChIKeyCZSQNSVFPZXBED-HXUWFJFHSA-N
XLogP3.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-methyl-1'-[(4-methylphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110074937
(3R)-3-methyl-1'-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133073530
(3R)-1'-[(4-methoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133072940
(3R)-1'-[(4-ethoxyphenyl)methyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133072960
(3R)-3-methyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064870
(3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064869
(3R)-3-methyl-1'-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133072632
(3R)-1'-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071127
(3R)-1'-[3-[2-(dimethylamino)ethoxy]benzoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064867
(3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071289
(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
(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133067986

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The IUPAC name of (3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 133073392) is (3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.
What is the SMILES notation for (3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The canonical SMILES for (3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is C[C@H]1Oc2ccccc2CCCCC2(CCN(C3CCN(C)CC3)CC2)CNC1=O.
What is the InChIKey of (3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The InChIKey is CZSQNSVFPZXBED-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-20-24(29)26-19-25(12-6-5-8-21-7-3-4-9-23(21)30-20)13-17-28(18-14-25)22-10-15-27(2)16-11-22/h3-4,7,9,20,22H,5-6,8,10-19H2,1-2H3,(H,26,29)/t20-/m1/s1.
What are the key properties of (3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
(3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 413.61 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1'-(1-methylpiperidin-4-yl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 133073392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).