(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione

C30H30N2O5 — CID 101221978

IUPAC(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](ON3[C@H]2CC[C@H]3[C@@H](COCc2ccccc2)OCc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C30H30N2O5/c33-29-27-25-17-16-24(32(25)37-28(27)30(34)31(29)23-14-8-3-9-15-23)26(36-19-22-12-6-2-7-13-22)20-35-18-21-10-4-1-5-11-21/h1-15,24-28H,16-20H2/t24-,25-,26+,27-,28+/m0/s1
InChIKeyGDKGSWFWBJEWHO-AJIIGFCHSA-N
MW498.58 g/mol
LogP4.12
Rot. Bonds9

About (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione

(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 101221978) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID101221978
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](ON3[C@H]2CC[C@H]3[C@@H](COCc2ccccc2)OCc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C30H30N2O5/c33-29-27-25-17-16-24(32(25)37-28(27)30(34)31(29)23-14-8-3-9-15-23)26(36-19-22-12-6-2-7-13-22)20-35-18-21-10-4-1-5-11-21/h1-15,24-28H,16-20H2/t24-,25-,26+,27-,28+/m0/s1
InChIKeyGDKGSWFWBJEWHO-AJIIGFCHSA-N
XLogP4.12
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione with MolForge

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Related Compounds

(1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 102056557
(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11870124
5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
CID 98518522
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
(3S,3aR,6aR)-5-(4-bromophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98714621
(3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98175208
(3S,3aR,6aS)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11905694
(3R,3aS,6aR)-3-(2-methylpropyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7461355
(2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol
CID 102305105
5-(3-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4660928

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 101221978) is (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@@H]2[C@@H](ON3[C@H]2CC[C@H]3[C@@H](COCc2ccccc2)OCc2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is GDKGSWFWBJEWHO-AJIIGFCHSA-N. The full InChI is InChI=1S/C30H30N2O5/c33-29-27-25-17-16-24(32(25)37-28(27)30(34)31(29)23-14-8-3-9-15-23)26(36-19-22-12-6-2-7-13-22)20-35-18-21-10-4-1-5-11-21/h1-15,24-28H,16-20H2/t24-,25-,26+,27-,28+/m0/s1.
What are the key properties of (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 498.58 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 101221978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).