(3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H32N2O5 — CID 98703956

IUPAC(3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3C3CCCCC3)C2=O)cc1OC
InChIInChI=1S/C27H32N2O5/c1-32-21-14-13-18(17-22(21)33-2)15-16-28-26(30)23-24(19-9-5-3-6-10-19)29(34-25(23)27(28)31)20-11-7-4-8-12-20/h4,7-8,11-14,17,19,23-25H,3,5-6,9-10,15-16H2,1-2H3/t23-,24+,25-/m1/s1
InChIKeyRCMACQQNRTZIDC-DSNGMDLFSA-N
MW464.56 g/mol
LogP4.00
Rot. Bonds7

About (3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98703956) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98703956
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3C3CCCCC3)C2=O)cc1OC
InChIInChI=1S/C27H32N2O5/c1-32-21-14-13-18(17-22(21)33-2)15-16-28-26(30)23-24(19-9-5-3-6-10-19)29(34-25(23)27(28)31)20-11-7-4-8-12-20/h4,7-8,11-14,17,19,23-25H,3,5-6,9-10,15-16H2,1-2H3/t23-,24+,25-/m1/s1
InChIKeyRCMACQQNRTZIDC-DSNGMDLFSA-N
XLogP4.00
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98703956) is (3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(CCN2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3C3CCCCC3)C2=O)cc1OC.
What is the InChIKey of (3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is RCMACQQNRTZIDC-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-32-21-14-13-18(17-22(21)33-2)15-16-28-26(30)23-24(19-9-5-3-6-10-19)29(34-25(23)27(28)31)20-11-7-4-8-12-20/h4,7-8,11-14,17,19,23-25H,3,5-6,9-10,15-16H2,1-2H3/t23-,24+,25-/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 464.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-cyclohexyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98703956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).