(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

C26H30N2O7 — CID 110065386

IUPAC(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
SMILESO=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CN1
InChIInChI=1S/C26H30N2O7/c29-19-11-17-3-1-2-4-21(17)33-14-24(31)27-15-26(13-20(19)30)7-9-28(10-8-26)25(32)18-5-6-22-23(12-18)35-16-34-22/h1-6,12,19-20,29-30H,7-11,13-16H2,(H,27,31)/t19-,20+/m0/s1
InChIKeyWZONGJOVJUEFAD-VQTJNVASSA-N
MW482.53 g/mol
LogP1.50
Rot. Bonds1

About (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

(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 (PubChem CID 110065386) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110065386
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name(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
SMILESO=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CN1
InChIInChI=1S/C26H30N2O7/c29-19-11-17-3-1-2-4-21(17)33-14-24(31)27-15-26(13-20(19)30)7-9-28(10-8-26)25(32)18-5-6-22-23(12-18)35-16-34-22/h1-6,12,19-20,29-30H,7-11,13-16H2,(H,27,31)/t19-,20+/m0/s1
InChIKeyWZONGJOVJUEFAD-VQTJNVASSA-N
XLogP1.50
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133073672
(9R,10S)-9,10-dihydroxy-1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110075068
(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
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
1'-(1,3-benzodioxole-5-carbonyl)-14-chlorospiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068181
(3S)-8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97135110
(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
1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154567466
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46169385
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CN1.
What is the InChIKey of (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?
The InChIKey is WZONGJOVJUEFAD-VQTJNVASSA-N. The full InChI is InChI=1S/C26H30N2O7/c29-19-11-17-3-1-2-4-21(17)33-14-24(31)27-15-26(13-20(19)30)7-9-28(10-8-26)25(32)18-5-6-22-23(12-18)35-16-34-22/h1-6,12,19-20,29-30H,7-11,13-16H2,(H,27,31)/t19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.53 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110065386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).