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

C29H38ClN3O5 — CID 155993081

IUPAC(10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESO=C(Cc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C29H38ClN3O5/c30-23-8-6-22(7-9-23)19-27(36)33-15-4-2-11-29(28(37)38-21-26(35)25(34)10-16-33)12-17-32(18-13-29)20-24-5-1-3-14-31-24/h1,3,5-9,14,25-26,34-35H,2,4,10-13,15-21H2/t25-,26+/m0/s1
InChIKeyQZEHLVGKCOKDCQ-IZZNHLLZSA-N
MW544.09 g/mol
LogP3.23
Rot. Bonds4

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

(10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 155993081) has the molecular formula C29H38ClN3O5 and a molecular weight of 544.09 g/mol. Its IUPAC name is (10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

Compound Name(10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
PubChem CID155993081
Molecular FormulaC29H38ClN3O5
Molecular Weight544.09 g/mol
Exact Mass543.25
IUPAC Name(10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESO=C(Cc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C29H38ClN3O5/c30-23-8-6-22(7-9-23)19-27(36)33-15-4-2-11-29(28(37)38-21-26(35)25(34)10-16-33)12-17-32(18-13-29)20-24-5-1-3-14-31-24/h1,3,5-9,14,25-26,34-35H,2,4,10-13,15-21H2/t25-,26+/m0/s1
InChIKeyQZEHLVGKCOKDCQ-IZZNHLLZSA-N
XLogP3.23
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.09
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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-(pyridine-4-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993094
(10R,11S)-14-(2-fluorobenzoyl)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993075
(10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993571
(10R,11S)-10,11-dihydroxy-14-(1H-indole-6-carbonyl)-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993100
(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-aminopyridine-3-carbonyl)-3-benzyl-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993183
(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)-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-14-(4-fluorobenzoyl)-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993116
(10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride
CID 171687673

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The IUPAC name of (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) is (10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.
What is the SMILES notation for (10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The canonical SMILES for (10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is O=C(Cc1ccc(Cl)cc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of (10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The InChIKey is QZEHLVGKCOKDCQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H38ClN3O5/c30-23-8-6-22(7-9-23)19-27(36)33-15-4-2-11-29(28(37)38-21-26(35)25(34)10-16-33)12-17-32(18-13-29)20-24-5-1-3-14-31-24/h1,3,5-9,14,25-26,34-35H,2,4,10-13,15-21H2/t25-,26+/m0/s1.
What are the key properties of (10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
(10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 544.09 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-14-[2-(4-chlorophenyl)acetyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 155993081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).