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

C29H38ClN3O6 — CID 110071339

IUPAC(10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESO=C(COc1cccc(Cl)c1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C29H38ClN3O6/c30-23-4-3-5-24(18-23)38-21-27(36)33-14-2-1-9-29(28(37)39-20-26(35)25(34)8-15-33)10-16-32(17-11-29)19-22-6-12-31-13-7-22/h3-7,12-13,18,25-26,34-35H,1-2,8-11,14-17,19-21H2/t25-,26+/m0/s1
InChIKeyWIIGVZHTYLQOSV-IZZNHLLZSA-N
MW560.09 g/mol
LogP3.06
Rot. Bonds5

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

(10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 110071339) has the molecular formula C29H38ClN3O6 and a molecular weight of 560.09 g/mol. Its IUPAC name is (10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

Compound Name(10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
PubChem CID110071339
Molecular FormulaC29H38ClN3O6
Molecular Weight560.09 g/mol
Exact Mass559.24
IUPAC Name(10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
SMILESO=C(COc1cccc(Cl)c1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C29H38ClN3O6/c30-23-4-3-5-24(18-23)38-21-27(36)33-14-2-1-9-29(28(37)39-20-26(35)25(34)8-15-33)10-16-32(17-11-29)19-22-6-12-31-13-7-22/h3-7,12-13,18,25-26,34-35H,1-2,8-11,14-17,19-21H2/t25-,26+/m0/s1
InChIKeyWIIGVZHTYLQOSV-IZZNHLLZSA-N
XLogP3.06
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.09
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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-(2-methoxypyridine-4-carbonyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 110071347
(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)-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)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride
CID 171687673
(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)-14-[3-(2-chlorophenyl)propanoyl]-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993070
2-(3-chlorophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984584
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 78979812
2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone
CID 110070079

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The IUPAC name of (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) is (10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.
What is the SMILES notation for (10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The canonical SMILES for (10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is O=C(COc1cccc(Cl)c1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of (10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
The InChIKey is WIIGVZHTYLQOSV-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H38ClN3O6/c30-23-4-3-5-24(18-23)38-21-27(36)33-14-2-1-9-29(28(37)39-20-26(35)25(34)8-15-33)10-16-32(17-11-29)19-22-6-12-31-13-7-22/h3-7,12-13,18,25-26,34-35H,1-2,8-11,14-17,19-21H2/t25-,26+/m0/s1.
What are the key properties of (10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?
(10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 560.09 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-14-[2-(3-chlorophenoxy)acetyl]-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 110071339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).