[3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone

C29H41N3O3 — CID 110073268

IUPAC[3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone
SMILESCN1CCOCCCCC2(CCN(C(=O)c3cccc(N(C)C)c3)CC2)COc2ccccc2C1
InChIInChI=1S/C29H41N3O3/c1-30(2)26-11-8-10-24(21-26)28(33)32-16-14-29(15-17-32)13-6-7-19-34-20-18-31(3)22-25-9-4-5-12-27(25)35-23-29/h4-5,8-12,21H,6-7,13-20,22-23H2,1-3H3
InChIKeyGFPVBGWRWXKCMJ-UHFFFAOYSA-N
MW479.67 g/mol
LogP4.69
Rot. Bonds2

About [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone

[3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone (PubChem CID 110073268) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone
PubChem CID110073268
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name[3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone
SMILESCN1CCOCCCCC2(CCN(C(=O)c3cccc(N(C)C)c3)CC2)COc2ccccc2C1
InChIInChI=1S/C29H41N3O3/c1-30(2)26-11-8-10-24(21-26)28(33)32-16-14-29(15-17-32)13-6-7-19-34-20-18-31(3)22-25-9-4-5-12-27(25)35-23-29/h4-5,8-12,21H,6-7,13-20,22-23H2,1-3H3
InChIKeyGFPVBGWRWXKCMJ-UHFFFAOYSA-N
XLogP4.69
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone with MolForge

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Related Compounds

(4-fluorophenyl)-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone
CID 110073256
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
[3-(dimethylamino)phenyl]-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110069312
[3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(dimethylamino)phenyl]methanone
CID 131640802
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
(3R)-8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95728540
(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133068135
1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide
CID 107160983
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
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
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
1'-(1H-pyrazole-5-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067791

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone (CID 110073268) is [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone is CN1CCOCCCCC2(CCN(C(=O)c3cccc(N(C)C)c3)CC2)COc2ccccc2C1.
What is the InChIKey of [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is GFPVBGWRWXKCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-30(2)26-11-8-10-24(21-26)28(33)32-16-14-29(15-17-32)13-6-7-19-34-20-18-31(3)22-25-9-4-5-12-27(25)35-23-29/h4-5,8-12,21H,6-7,13-20,22-23H2,1-3H3.
What are the key properties of [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone?
[3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 479.67 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]-(12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 110073268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).