(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione

C22H25N3O3 — CID 46237312

IUPAC(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
SMILESCOc1ccc(CN2C(=O)[C@@H]3CC[C@@H](N)[C@H]2C(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C22H25N3O3/c1-28-17-9-7-16(8-10-17)14-25-20-18(23)11-12-19(21(25)26)24(22(20)27)13-15-5-3-2-4-6-15/h2-10,18-20H,11-14,23H2,1H3/t18-,19+,20+/m1/s1
InChIKeyOQTRXPADKJBNJC-AABGKKOBSA-N
MW379.46 g/mol
LogP1.92
Rot. Bonds5

About (1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione

(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione (PubChem CID 46237312) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione.

Molecular Properties

Compound Name(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
PubChem CID46237312
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
SMILESCOc1ccc(CN2C(=O)[C@@H]3CC[C@@H](N)[C@H]2C(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C22H25N3O3/c1-28-17-9-7-16(8-10-17)14-25-20-18(23)11-12-19(21(25)26)24(22(20)27)13-15-5-3-2-4-6-15/h2-10,18-20H,11-14,23H2,1H3/t18-,19+,20+/m1/s1
InChIKeyOQTRXPADKJBNJC-AABGKKOBSA-N
XLogP1.92
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-benzyl-4-(3-methoxyphenyl)azetidin-2-one
CID 102537099
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione
CID 75233524
(1S,4R,6S,9R,11S,14R)-2,7,12-tris[(4-methoxyphenyl)methyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-15,17,19-triene-3,8,13-trione
CID 56965843
5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one
CID 122621996
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(5S,6R)-6-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 11235798
(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
CID 102479873
(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 10664533
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
3-benzyl-5-ethyl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 154994700
(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10809178

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
The IUPAC name of (1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione (CID 46237312) is (1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione.
What is the SMILES notation for (1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
The canonical SMILES for (1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione is COc1ccc(CN2C(=O)[C@@H]3CC[C@@H](N)[C@H]2C(=O)N3Cc2ccccc2)cc1.
What is the InChIKey of (1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
The InChIKey is OQTRXPADKJBNJC-AABGKKOBSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-17-9-7-16(8-10-17)14-25-20-18(23)11-12-19(21(25)26)24(22(20)27)13-15-5-3-2-4-6-15/h2-10,18-20H,11-14,23H2,1H3/t18-,19+,20+/m1/s1.
What are the key properties of (1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione has a molecular weight of 379.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione is sourced from PubChem (CID 46237312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).