[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride

C22H29ClN2O4 — CID 53317562

IUPAC[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride
SMILESCl.O=C(OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34)c1ccccc1
InChIInChI=1S/C22H28N2O4.ClH/c25-20-18(28-22(27)14-6-2-1-3-7-14)12-17-16-9-5-11-23-10-4-8-15(19(16)23)13-24(17)21(20)26;/h1-3,6-7,15-20,25H,4-5,8-13H2;1H/t15-,16+,17+,18?,19-,20?;/m0./s1
InChIKeyFUVGYZFVAQUZKK-UPSRTRRNSA-N
MW420.94 g/mol
LogP2.10
Rot. Bonds2

About [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride

[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride (PubChem CID 53317562) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride
PubChem CID53317562
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride
SMILESCl.O=C(OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34)c1ccccc1
InChIInChI=1S/C22H28N2O4.ClH/c25-20-18(28-22(27)14-6-2-1-3-7-14)12-17-16-9-5-11-23-10-4-8-15(19(16)23)13-24(17)21(20)26;/h1-3,6-7,15-20,25H,4-5,8-13H2;1H/t15-,16+,17+,18?,19-,20?;/m0./s1
InChIKeyFUVGYZFVAQUZKK-UPSRTRRNSA-N
XLogP2.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride?
The IUPAC name of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride (CID 53317562) is [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride.
What is the SMILES notation for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride?
The canonical SMILES for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride is Cl.O=C(OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34)c1ccccc1.
What is the InChIKey of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride?
The InChIKey is FUVGYZFVAQUZKK-UPSRTRRNSA-N. The full InChI is InChI=1S/C22H28N2O4.ClH/c25-20-18(28-22(27)14-6-2-1-3-7-14)12-17-16-9-5-11-23-10-4-8-15(19(16)23)13-24(17)21(20)26;/h1-3,6-7,15-20,25H,4-5,8-13H2;1H/t15-,16+,17+,18?,19-,20?;/m0./s1.
What are the key properties of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride?
[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride is sourced from PubChem (CID 53317562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).