2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride

C23H37ClN2O4 — CID 154915598

IUPAC2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride
SMILESCC(C)c1cc(C(=O)N[C@]2(C)CCOC3(CCNCC3)[C@H]2O)c(O)c(C(C)C)c1.Cl
InChIInChI=1S/C23H36N2O4.ClH/c1-14(2)16-12-17(15(3)4)19(26)18(13-16)20(27)25-22(5)8-11-29-23(21(22)28)6-9-24-10-7-23;/h12-15,21,24,26,28H,6-11H2,1-5H3,(H,25,27);1H/t21-,22+;/m0./s1
InChIKeyBBPSHROQAOKULH-UMIAIAFLSA-N
MW441.01 g/mol
LogP3.45
Rot. Bonds4

About 2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride

2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride (PubChem CID 154915598) has the molecular formula C23H37ClN2O4 and a molecular weight of 441.01 g/mol. Its IUPAC name is 2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride
PubChem CID154915598
Molecular FormulaC23H37ClN2O4
Molecular Weight441.01 g/mol
Exact Mass440.24
IUPAC Name2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride
SMILESCC(C)c1cc(C(=O)N[C@]2(C)CCOC3(CCNCC3)[C@H]2O)c(O)c(C(C)C)c1.Cl
InChIInChI=1S/C23H36N2O4.ClH/c1-14(2)16-12-17(15(3)4)19(26)18(13-16)20(27)25-22(5)8-11-29-23(21(22)28)6-9-24-10-7-23;/h12-15,21,24,26,28H,6-11H2,1-5H3,(H,25,27);1H/t21-,22+;/m0./s1
InChIKeyBBPSHROQAOKULH-UMIAIAFLSA-N
XLogP3.45
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.01
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride?
The IUPAC name of 2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride (CID 154915598) is 2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride?
The canonical SMILES for 2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride is CC(C)c1cc(C(=O)N[C@]2(C)CCOC3(CCNCC3)[C@H]2O)c(O)c(C(C)C)c1.Cl.
What is the InChIKey of 2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride?
The InChIKey is BBPSHROQAOKULH-UMIAIAFLSA-N. The full InChI is InChI=1S/C23H36N2O4.ClH/c1-14(2)16-12-17(15(3)4)19(26)18(13-16)20(27)25-22(5)8-11-29-23(21(22)28)6-9-24-10-7-23;/h12-15,21,24,26,28H,6-11H2,1-5H3,(H,25,27);1H/t21-,22+;/m0./s1.
What are the key properties of 2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride?
2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride has a molecular weight of 441.01 g/mol, XLogP of 3.45, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 154915598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).