(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C27H38N4O5 — CID 155993178

IUPAC(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESO=C(Cn1ccnc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C27H38N4O5/c32-23-8-14-31(25(34)19-30-17-12-28-21-30)13-5-4-9-27(26(35)36-20-24(23)33)10-15-29(16-11-27)18-22-6-2-1-3-7-22/h1-3,6-7,12,17,21,23-24,32-33H,4-5,8-11,13-16,18-20H2/t23-,24+/m0/s1
InChIKeyRBTCEXAHKKCLCE-BJKOFHAPSA-N
MW498.62 g/mol
LogP1.83
Rot. Bonds4

About (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 155993178) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

Compound Name(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
PubChem CID155993178
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESO=C(Cn1ccnc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C27H38N4O5/c32-23-8-14-31(25(34)19-30-17-12-28-21-30)13-5-4-9-27(26(35)36-20-24(23)33)10-15-29(16-11-27)18-22-6-2-1-3-7-22/h1-3,6-7,12,17,21,23-24,32-33H,4-5,8-11,13-16,18-20H2/t23-,24+/m0/s1
InChIKeyRBTCEXAHKKCLCE-BJKOFHAPSA-N
XLogP1.83
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one with MolForge

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Related Compounds

(10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993125
(10R,11S)-3-benzyl-10,11-dihydroxy-14-(3-methylpyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993599
(10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 110071325
(10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993559
(10R,11S)-14-(2-aminopyridine-3-carbonyl)-3-benzyl-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993183
(10R,11S)-3-benzyl-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993116
(10R,11S)-3-benzyl-10,11-dihydroxy-14-(6-methoxypyridine-3-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993169
(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-oxo-1H-pyridine-4-carbonyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 171688509
(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
(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-[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)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 110071347

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The IUPAC name of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 155993178) is (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.
What is the SMILES notation for (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The canonical SMILES for (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is O=C(Cn1ccnc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The InChIKey is RBTCEXAHKKCLCE-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H38N4O5/c32-23-8-14-31(25(34)19-30-17-12-28-21-30)13-5-4-9-27(26(35)36-20-24(23)33)10-15-29(16-11-27)18-22-6-2-1-3-7-22/h1-3,6-7,12,17,21,23-24,32-33H,4-5,8-11,13-16,18-20H2/t23-,24+/m0/s1.
What are the key properties of (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
(10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 498.62 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 155993178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).