(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

C29H35N3O5 — CID 110069521

IUPAC(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
SMILESCN1CC2(CCN(C(=O)c3cn(C)c4ccccc34)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O
InChIInChI=1S/C29H35N3O5/c1-30-17-22(21-8-4-5-9-23(21)30)28(36)32-13-11-29(12-14-32)16-25(34)24(33)15-20-7-3-6-10-26(20)37-18-27(35)31(2)19-29/h3-10,17,24-25,33-34H,11-16,18-19H2,1-2H3/t24-,25+/m0/s1
InChIKeyUWIAQBMPDLDFIF-LOSJGSFVSA-N
MW505.62 g/mol
LogP2.61
Rot. Bonds1

About (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

(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 (PubChem CID 110069521) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110069521
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name(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
SMILESCN1CC2(CCN(C(=O)c3cn(C)c4ccccc34)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O
InChIInChI=1S/C29H35N3O5/c1-30-17-22(21-8-4-5-9-23(21)30)28(36)32-13-11-29(12-14-32)16-25(34)24(33)15-20-7-3-6-10-26(20)37-18-27(35)31(2)19-29/h3-10,17,24-25,33-34H,11-16,18-19H2,1-2H3/t24-,25+/m0/s1
InChIKeyUWIAQBMPDLDFIF-LOSJGSFVSA-N
XLogP2.61
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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)-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'-(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)-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'-[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
(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'-[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
(1-methylindol-3-yl)-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)methanone
CID 110068733
[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindol-3-yl)methanone
CID 131650279
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237
1'-(1-methylindole-3-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067817

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC2(CCN(C(=O)c3cn(C)c4ccccc34)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O.
What is the InChIKey of (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?
The InChIKey is UWIAQBMPDLDFIF-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-30-17-22(21-8-4-5-9-23(21)30)28(36)32-13-11-29(12-14-32)16-25(34)24(33)15-20-7-3-6-10-26(20)37-18-27(35)31(2)19-29/h3-10,17,24-25,33-34H,11-16,18-19H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.62 g/mol, XLogP of 2.61, 1 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'-(1-methylindole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 110069521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).