(10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C24H37N3O6 — CID 110071325

IUPAC(10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESCOCC(=O)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C24H37N3O6/c1-32-18-22(30)27-12-3-2-7-24(23(31)33-17-21(29)20(28)6-13-27)8-14-26(15-9-24)16-19-4-10-25-11-5-19/h4-5,10-11,20-21,28-29H,2-3,6-9,12-18H2,1H3/t20-,21+/m0/s1
InChIKeyNTSYDKJHMMLAGI-LEWJYISDSA-N
MW463.58 g/mol
LogP0.98
Rot. Bonds4

About (10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 110071325) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is (10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

Compound Name(10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
PubChem CID110071325
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Name(10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESCOCC(=O)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C24H37N3O6/c1-32-18-22(30)27-12-3-2-7-24(23(31)33-17-21(29)20(28)6-13-27)8-14-26(15-9-24)16-19-4-10-25-11-5-19/h4-5,10-11,20-21,28-29H,2-3,6-9,12-18H2,1H3/t20-,21+/m0/s1
InChIKeyNTSYDKJHMMLAGI-LEWJYISDSA-N
XLogP0.98
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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)-10,11-dihydroxy-14-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 110071347
(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)-3-benzyl-10,11-dihydroxy-14-(2-imidazol-1-ylacetyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993178
(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)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride
CID 171687673
(10R,11S)-10,11-dihydroxy-14-(pyridine-4-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993094
(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)-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-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)-14-[3-(2-chlorophenyl)propanoyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993070

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The IUPAC name of (10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 110071325) is (10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.
What is the SMILES notation for (10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The canonical SMILES for (10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is COCC(=O)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of (10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The InChIKey is NTSYDKJHMMLAGI-LEWJYISDSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-32-18-22(30)27-12-3-2-7-24(23(31)33-17-21(29)20(28)6-13-27)8-14-26(15-9-24)16-19-4-10-25-11-5-19/h4-5,10-11,20-21,28-29H,2-3,6-9,12-18H2,1H3/t20-,21+/m0/s1.
What are the key properties of (10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
(10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 463.58 g/mol, XLogP of 0.98, 4 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-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 110071325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).