(10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C22H36N4O5 — CID 155993559

IUPAC(10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESCN1CCC2(CCCCN(C(=O)CCn3ccnc3)CC[C@H](O)[C@H](O)COC2=O)CC1
InChIInChI=1S/C22H36N4O5/c1-24-13-7-22(8-14-24)6-2-3-10-26(20(29)5-11-25-15-9-23-17-25)12-4-18(27)19(28)16-31-21(22)30/h9,15,17-19,27-28H,2-8,10-14,16H2,1H3/t18-,19+/m0/s1
InChIKeyJLGROKVUPAVFAT-RBUKOAKNSA-N
MW436.55 g/mol
LogP0.65
Rot. Bonds3

About (10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 155993559) has the molecular formula C22H36N4O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is (10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

Compound Name(10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
PubChem CID155993559
Molecular FormulaC22H36N4O5
Molecular Weight436.55 g/mol
Exact Mass436.27
IUPAC Name(10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESCN1CCC2(CCCCN(C(=O)CCn3ccnc3)CC[C@H](O)[C@H](O)COC2=O)CC1
InChIInChI=1S/C22H36N4O5/c1-24-13-7-22(8-14-24)6-2-3-10-26(20(29)5-11-25-15-9-23-17-25)12-4-18(27)19(28)16-31-21(22)30/h9,15,17-19,27-28H,2-8,10-14,16H2,1H3/t18-,19+/m0/s1
InChIKeyJLGROKVUPAVFAT-RBUKOAKNSA-N
XLogP0.65
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993178
(10R,11S)-14-(cyclopropanecarbonyl)-10,11-dihydroxy-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993044
(10R,11S)-14-[4-(dimethylamino)benzoyl]-10,11-dihydroxy-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993561
(10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993125
(4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127038
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 66260854
(10R,11S)-14-[3-(2-chlorophenyl)propanoyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993070
(10R,11S)-3-benzyl-10,11-dihydroxy-14-(3-methylpyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993599
3-imidazol-1-yl-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63248882
(10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 110071339
(10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993081
3-imidazol-1-yl-1-[3-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 81469967

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The IUPAC name of (10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 155993559) is (10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.
What is the SMILES notation for (10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The canonical SMILES for (10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is CN1CCC2(CCCCN(C(=O)CCn3ccnc3)CC[C@H](O)[C@H](O)COC2=O)CC1.
What is the InChIKey of (10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The InChIKey is JLGROKVUPAVFAT-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H36N4O5/c1-24-13-7-22(8-14-24)6-2-3-10-26(20(29)5-11-25-15-9-23-17-25)12-4-18(27)19(28)16-31-21(22)30/h9,15,17-19,27-28H,2-8,10-14,16H2,1H3/t18-,19+/m0/s1.
What are the key properties of (10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
(10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 436.55 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 155993559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).