(9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C27H41N3O5 — CID 155993544

IUPAC(9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCN1CCC(CC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)CC1
InChIInChI=1S/C27H41N3O5/c1-28-11-7-20(8-12-28)15-25(33)30-13-9-27(10-14-30)17-23(32)22(31)16-21-5-3-4-6-24(21)35-18-26(34)29(2)19-27/h3-6,20,22-23,31-32H,7-19H2,1-2H3/t22-,23+/m0/s1
InChIKeyZFIGNNYILOUWNN-XZOQPEGZSA-N
MW487.64 g/mol
LogP1.53
Rot. Bonds2

About (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 155993544) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name(9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
PubChem CID155993544
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Name(9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCN1CCC(CC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)CC1
InChIInChI=1S/C27H41N3O5/c1-28-11-7-20(8-12-28)15-25(33)30-13-9-27(10-14-30)17-23(32)22(31)16-21-5-3-4-6-24(21)35-18-26(34)29(2)19-27/h3-6,20,22-23,31-32H,7-19H2,1-2H3/t22-,23+/m0/s1
InChIKeyZFIGNNYILOUWNN-XZOQPEGZSA-N
XLogP1.53
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R,10S)-9,10-dihydroxy-5-methyl-1'-(3-phenylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110069489
(9R,10S)-1'-(cyclobutanecarbonyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110069498
(9R,10S)-1'-(2,6-dimethylbenzoyl)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110069462
(9R,10S)-1'-[3-(3,4-dimethoxyphenyl)propanoyl]-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 155993521
(9R,10S)-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 155992171
(9R,10S)-9,10-dihydroxy-5-methyl-1'-(1-methylindole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110069521
2-(1-methylpiperidin-4-yl)-1-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
CID 110073293
(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
1'-(3-cyclopentylpropanoyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066229
(9R,10S)-9,10-dihydroxy-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065392
(9R,10S)-9,10-dihydroxy-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065368
2-(2,3-dihydro-1H-inden-2-yl)-1-[(3S)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97475682

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The IUPAC name of (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 155993544) is (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]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 (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The canonical SMILES for (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is CN1CCC(CC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)CC1.
What is the InChIKey of (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The InChIKey is ZFIGNNYILOUWNN-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-28-11-7-20(8-12-28)15-25(33)30-13-9-27(10-14-30)17-23(32)22(31)16-21-5-3-4-6-24(21)35-18-26(34)29(2)19-27/h3-6,20,22-23,31-32H,7-19H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
(9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 487.64 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-9,10-dihydroxy-5-methyl-1'-[2-(1-methylpiperidin-4-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 155993544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).