5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C27H35N5O2 — CID 133073651

IUPAC5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCc1nnc2ccc(CN3CCC4(CCCCc5ccccc5OCCN(C)C4=O)CC3)cn12
InChIInChI=1S/C27H35N5O2/c1-21-28-29-25-11-10-22(20-32(21)25)19-31-15-13-27(14-16-31)12-6-5-8-23-7-3-4-9-24(23)34-18-17-30(2)26(27)33/h3-4,7,9-11,20H,5-6,8,12-19H2,1-2H3
InChIKeyRXKAAUIEUJLHKV-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.88
Rot. Bonds2

About 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133073651) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID133073651
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCc1nnc2ccc(CN3CCC4(CCCCc5ccccc5OCCN(C)C4=O)CC3)cn12
InChIInChI=1S/C27H35N5O2/c1-21-28-29-25-11-10-22(20-32(21)25)19-31-15-13-27(14-16-31)12-6-5-8-23-7-3-4-9-24(23)34-18-17-30(2)26(27)33/h3-4,7,9-11,20H,5-6,8,12-19H2,1-2H3
InChIKeyRXKAAUIEUJLHKV-UHFFFAOYSA-N
XLogP3.88
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

1'-[(4-chlorophenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110065603
1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074897
1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074888
5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
5-(5-methyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-5-oxopentanoic acid
CID 110072277
5-methyl-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071197
1'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070843
5-methyl-1'-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110062924
1'-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133067840
1'-[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074488
5-methyl-1'-[2-(2-methylphenyl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133071862
5-methyl-1'-(5-methyl-1,3-oxazole-4-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069735

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133073651) is 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is Cc1nnc2ccc(CN3CCC4(CCCCc5ccccc5OCCN(C)C4=O)CC3)cn12.
What is the InChIKey of 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is RXKAAUIEUJLHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-21-28-29-25-11-10-22(20-32(21)25)19-31-15-13-27(14-16-31)12-6-5-8-23-7-3-4-9-24(23)34-18-17-30(2)26(27)33/h3-4,7,9-11,20H,5-6,8,12-19H2,1-2H3.
What are the key properties of 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 461.61 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1'-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133073651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).