N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide

C29H45N3O4 — CID 133067653

IUPACN-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide
SMILESCN(C(=O)CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)C1CCOC(C)(C)C1
InChIInChI=1S/C29H45N3O4/c1-28(2)21-24(12-20-36-28)31(3)26(33)22-32-17-14-29(15-18-32)13-7-6-10-23-9-4-5-11-25(23)35-19-8-16-30-27(29)34/h4-5,9,11,24H,6-8,10,12-22H2,1-3H3,(H,30,34)
InChIKeyHVZOOSURRJXOGO-UHFFFAOYSA-N
MW499.70 g/mol
LogP3.80
Rot. Bonds3

About N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide

N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide (PubChem CID 133067653) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide
PubChem CID133067653
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC NameN-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide
SMILESCN(C(=O)CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)C1CCOC(C)(C)C1
InChIInChI=1S/C29H45N3O4/c1-28(2)21-24(12-20-36-28)31(3)26(33)22-32-17-14-29(15-18-32)13-7-6-10-23-9-4-5-11-25(23)35-19-8-16-30-27(29)34/h4-5,9,11,24H,6-8,10,12-22H2,1-3H3,(H,30,34)
InChIKeyHVZOOSURRJXOGO-UHFFFAOYSA-N
XLogP3.80
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide with MolForge

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Related Compounds

1'-[2-oxo-2-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133072472
1'-[2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067508
1'-[2-[4-(1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068893
1'-[2-[3-(6-methyl-2-pyridinyl)piperidin-1-yl]-2-oxoethyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068491
ethyl 2-[[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)acetyl]amino]acetate
CID 110074739
1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 110064171
2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 110064525
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide
CID 110064527
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133068415
1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110064251
N-(2,5-dimethylphenyl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133072580
1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 155990066

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide (CID 133067653) is N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide is CN(C(=O)CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)C1CCOC(C)(C)C1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide?
The InChIKey is HVZOOSURRJXOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-28(2)21-24(12-20-36-28)31(3)26(33)22-32-17-14-29(15-18-32)13-7-6-10-23-9-4-5-11-25(23)35-19-8-16-30-27(29)34/h4-5,9,11,24H,6-8,10,12-22H2,1-3H3,(H,30,34).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide?
N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide has a molecular weight of 499.70 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-N-methyl-2-(7-oxospiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-1'-yl)acetamide is sourced from PubChem (CID 133067653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).