(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

C27H38N4O5 — CID 110065392

IUPAC(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
SMILESCC(C)c1nccn1CCC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2
InChIInChI=1S/C27H38N4O5/c1-19(2)26-28-10-14-31(26)11-7-25(35)30-12-8-27(9-13-30)16-22(33)21(32)15-20-5-3-4-6-23(20)36-17-24(34)29-18-27/h3-6,10,14,19,21-22,32-33H,7-9,11-13,15-18H2,1-2H3,(H,29,34)/t21-,22+/m0/s1
InChIKeyBEBJWQLMWNFXLE-FCHUYYIVSA-N
MW498.62 g/mol
LogP1.87
Rot. Bonds4

About (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

(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 (PubChem CID 110065392) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110065392
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name(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
SMILESCC(C)c1nccn1CCC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2
InChIInChI=1S/C27H38N4O5/c1-19(2)26-28-10-14-31(26)11-7-25(35)30-12-8-27(9-13-30)16-22(33)21(32)15-20-5-3-4-6-23(20)36-17-24(34)29-18-27/h3-6,10,14,19,21-22,32-33H,7-9,11-13,15-18H2,1-2H3,(H,29,34)/t21-,22+/m0/s1
InChIKeyBEBJWQLMWNFXLE-FCHUYYIVSA-N
XLogP1.87
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(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
(3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064869
5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069717
(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
1-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 16669052
(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
(9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
CID 110063234
6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 110066029

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1nccn1CCC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2.
What is the InChIKey of (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?
The InChIKey is BEBJWQLMWNFXLE-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-19(2)26-28-10-14-31(26)11-7-25(35)30-12-8-27(9-13-30)16-22(33)21(32)15-20-5-3-4-6-23(20)36-17-24(34)29-18-27/h3-6,10,14,19,21-22,32-33H,7-9,11-13,15-18H2,1-2H3,(H,29,34)/t21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.62 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110065392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).