1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one

C29H35N3O5 — CID 110073196

IUPAC1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
SMILESCN1CCOCCCCC2(CCN(C(=O)Cc3noc4ccccc34)CC2)COc2ccccc2C1=O
InChIInChI=1S/C29H35N3O5/c1-31-17-19-35-18-7-6-12-29(21-36-25-10-4-3-9-23(25)28(31)34)13-15-32(16-14-29)27(33)20-24-22-8-2-5-11-26(22)37-30-24/h2-5,8-11H,6-7,12-21H2,1H3
InChIKeyQWEDZJLFRDUDDH-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.33
Rot. Bonds2

About 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one

1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (PubChem CID 110073196) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one.

Molecular Properties

Compound Name1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
PubChem CID110073196
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
SMILESCN1CCOCCCCC2(CCN(C(=O)Cc3noc4ccccc34)CC2)COc2ccccc2C1=O
InChIInChI=1S/C29H35N3O5/c1-31-17-19-35-18-7-6-12-29(21-36-25-10-4-3-9-23(25)28(31)34)13-15-32(16-14-29)27(33)20-24-22-8-2-5-11-26(22)37-30-24/h2-5,8-11H,6-7,12-21H2,1H3
InChIKeyQWEDZJLFRDUDDH-UHFFFAOYSA-N
XLogP4.33
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one with MolForge

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Related Compounds

1'-(2-methoxyacetyl)-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073183
12-methyl-1'-(2-methylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073180
12-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073167
12-methyl-1'-(3-methylbenzoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073170
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
8-[2-(1,2-benzoxazol-3-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 155873513
2-(1,2-benzoxazol-3-yl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97280143
2-(1,2-benzoxazol-3-yl)-1-[5-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110068809
1'-(2-methoxyacetyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133073150
1'-[2-(4-chlorophenyl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133066114
1'-[2-(benzotriazol-2-yl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133067865
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The IUPAC name of 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one (CID 110073196) is 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one.
What is the SMILES notation for 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The canonical SMILES for 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one is CN1CCOCCCCC2(CCN(C(=O)Cc3noc4ccccc34)CC2)COc2ccccc2C1=O.
What is the InChIKey of 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
The InChIKey is QWEDZJLFRDUDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-31-17-19-35-18-7-6-12-29(21-36-25-10-4-3-9-23(25)28(31)34)13-15-32(16-14-29)27(33)20-24-22-8-2-5-11-26(22)37-30-24/h2-5,8-11H,6-7,12-21H2,1H3.
What are the key properties of 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one?
1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one has a molecular weight of 505.62 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(1,2-benzoxazol-3-yl)acetyl]-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one is sourced from PubChem (CID 110073196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).