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

C21H36Cl3N3O4 — CID 171687673

IUPAC(10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1OC[C@@H](O)[C@@H](O)CCNCCCCC12CCN(Cc1ccncc1)CC2
InChIInChI=1S/C21H33N3O4.3ClH/c25-18-5-12-22-9-2-1-6-21(20(27)28-16-19(18)26)7-13-24(14-8-21)15-17-3-10-23-11-4-17;;;/h3-4,10-11,18-19,22,25-26H,1-2,5-9,12-16H2;3*1H/t18-,19+;;;/m0.../s1
InChIKeyJMJHNELGCGCTEY-SCGPDRHWSA-N
MW500.90 g/mol
LogP2.36
Rot. Bonds2

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

(10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride (PubChem CID 171687673) has the molecular formula C21H36Cl3N3O4 and a molecular weight of 500.90 g/mol. Its IUPAC name is (10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride.

Molecular Properties

Compound Name(10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride
PubChem CID171687673
Molecular FormulaC21H36Cl3N3O4
Molecular Weight500.90 g/mol
Exact Mass499.18
IUPAC Name(10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1OC[C@@H](O)[C@@H](O)CCNCCCCC12CCN(Cc1ccncc1)CC2
InChIInChI=1S/C21H33N3O4.3ClH/c25-18-5-12-22-9-2-1-6-21(20(27)28-16-19(18)26)7-13-24(14-8-21)15-17-3-10-23-11-4-17;;;/h3-4,10-11,18-19,22,25-26H,1-2,5-9,12-16H2;3*1H/t18-,19+;;;/m0.../s1
InChIKeyJMJHNELGCGCTEY-SCGPDRHWSA-N
XLogP2.36
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.90
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride?
The IUPAC name of (10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride (CID 171687673) is (10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride.
What is the SMILES notation for (10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride?
The canonical SMILES for (10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride is Cl.Cl.Cl.O=C1OC[C@@H](O)[C@@H](O)CCNCCCCC12CCN(Cc1ccncc1)CC2.
What is the InChIKey of (10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride?
The InChIKey is JMJHNELGCGCTEY-SCGPDRHWSA-N. The full InChI is InChI=1S/C21H33N3O4.3ClH/c25-18-5-12-22-9-2-1-6-21(20(27)28-16-19(18)26)7-13-24(14-8-21)15-17-3-10-23-11-4-17;;;/h3-4,10-11,18-19,22,25-26H,1-2,5-9,12-16H2;3*1H/t18-,19+;;;/m0.../s1.
What are the key properties of (10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride?
(10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride has a molecular weight of 500.90 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride is sourced from PubChem (CID 171687673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).