(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

C24H34N2O5 — CID 110069498

IUPAC(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
SMILESCN1CC2(CCN(C(=O)C3CCC3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O
InChIInChI=1S/C24H34N2O5/c1-25-16-24(9-11-26(12-10-24)23(30)17-6-4-7-17)14-20(28)19(27)13-18-5-2-3-8-21(18)31-15-22(25)29/h2-3,5,8,17,19-20,27-28H,4,6-7,9-16H2,1H3/t19-,20+/m0/s1
InChIKeySVONAOOHQDIUBY-VQTJNVASSA-N
MW430.55 g/mol
LogP1.60
Rot. Bonds1

About (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

(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 (PubChem CID 110069498) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110069498
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name(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
SMILESCN1CC2(CCN(C(=O)C3CCC3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O
InChIInChI=1S/C24H34N2O5/c1-25-16-24(9-11-26(12-10-24)23(30)17-6-4-7-17)14-20(28)19(27)13-18-5-2-3-8-21(18)31-15-22(25)29/h2-3,5,8,17,19-20,27-28H,4,6-7,9-16H2,1H3/t19-,20+/m0/s1
InChIKeySVONAOOHQDIUBY-VQTJNVASSA-N
XLogP1.60
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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)-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)-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)-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
(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)-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
cyclohexyl(spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)methanone
CID 90565574
9-(cyclobutanecarbonyl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72935461
(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-cyclohexylmethanone
CID 110075695
(9R,10S)-1'-(1,3-benzodioxole-5-carbonyl)-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065386
3-amino-1-(3,4-dihydro-2H-chromene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323430
3,4-dihydro-2H-chromen-3-yl-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874781

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC2(CCN(C(=O)C3CCC3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O.
What is the InChIKey of (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?
The InChIKey is SVONAOOHQDIUBY-VQTJNVASSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-25-16-24(9-11-26(12-10-24)23(30)17-6-4-7-17)14-20(28)19(27)13-18-5-2-3-8-21(18)31-15-22(25)29/h2-3,5,8,17,19-20,27-28H,4,6-7,9-16H2,1H3/t19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.55 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110069498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).