(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride

C23H30ClNO4 — CID 162332009

IUPAC(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
SMILESCOc1ccc(C[C@H]2CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]2Oc2ccccc2)cc1.Cl
InChIInChI=1S/C23H29NO4.ClH/c1-16-22(28-20-8-4-3-5-9-20)18(7-6-10-21(24)23(25)27-16)15-17-11-13-19(26-2)14-12-17;/h3-5,8-9,11-14,16,18,21-22H,6-7,10,15,24H2,1-2H3;1H/t16-,18+,21-,22-;/m0./s1
InChIKeySQQZJPYVPDCOFG-GZKRHBALSA-N
MW419.95 g/mol
LogP4.17
Rot. Bonds5

About (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride

(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride (PubChem CID 162332009) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
PubChem CID162332009
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Name(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
SMILESCOc1ccc(C[C@H]2CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]2Oc2ccccc2)cc1.Cl
InChIInChI=1S/C23H29NO4.ClH/c1-16-22(28-20-8-4-3-5-9-20)18(7-6-10-21(24)23(25)27-16)15-17-11-13-19(26-2)14-12-17;/h3-5,8-9,11-14,16,18,21-22H,6-7,10,15,24H2,1-2H3;1H/t16-,18+,21-,22-;/m0./s1
InChIKeySQQZJPYVPDCOFG-GZKRHBALSA-N
XLogP4.17
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride with MolForge

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Related Compounds

(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162323468
(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 159184045
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
CID 158438374
3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one
CID 123321698
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
CID 118496522
(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
CID 130205019
(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride
CID 162316815
[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 123704153
(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one
CID 118199400
(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one
CID 118501787

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
The IUPAC name of (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride (CID 162332009) is (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride is COc1ccc(C[C@H]2CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]2Oc2ccccc2)cc1.Cl.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
The InChIKey is SQQZJPYVPDCOFG-GZKRHBALSA-N. The full InChI is InChI=1S/C23H29NO4.ClH/c1-16-22(28-20-8-4-3-5-9-20)18(7-6-10-21(24)23(25)27-16)15-17-11-13-19(26-2)14-12-17;/h3-5,8-9,11-14,16,18,21-22H,6-7,10,15,24H2,1-2H3;1H/t16-,18+,21-,22-;/m0./s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride is sourced from PubChem (CID 162332009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).