(2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C27H27N3O4 — CID 145259086

IUPAC(2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCc1cccc(CN2C3C(=O)C=CC2[C@@H]2C(=O)N(c4cccc(N5CCOCC5)c4)C(=O)C32)c1
InChIInChI=1S/C27H27N3O4/c1-17-4-2-5-18(14-17)16-29-21-8-9-22(31)25(29)24-23(21)26(32)30(27(24)33)20-7-3-6-19(15-20)28-10-12-34-13-11-28/h2-9,14-15,21,23-25H,10-13,16H2,1H3/t21?,23-,24?,25?/m0/s1
InChIKeyIOKCAHCZUMEMMR-FXQQDQFQSA-N
MW457.53 g/mol
LogP2.33
Rot. Bonds4

About (2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

(2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 145259086) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name(2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID145259086
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCc1cccc(CN2C3C(=O)C=CC2[C@@H]2C(=O)N(c4cccc(N5CCOCC5)c4)C(=O)C32)c1
InChIInChI=1S/C27H27N3O4/c1-17-4-2-5-18(14-17)16-29-21-8-9-22(31)25(29)24-23(21)26(32)30(27(24)33)20-7-3-6-19(15-20)28-10-12-34-13-11-28/h2-9,14-15,21,23-25H,10-13,16H2,1H3/t21?,23-,24?,25?/m0/s1
InChIKeyIOKCAHCZUMEMMR-FXQQDQFQSA-N
XLogP2.33
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid
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CID 110398802
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CID 100991495

Frequently Asked Questions

What is the IUPAC name of (2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of (2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 145259086) is (2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for (2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for (2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is Cc1cccc(CN2C3C(=O)C=CC2[C@@H]2C(=O)N(c4cccc(N5CCOCC5)c4)C(=O)C32)c1.
What is the InChIKey of (2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is IOKCAHCZUMEMMR-FXQQDQFQSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17-4-2-5-18(14-17)16-29-21-8-9-22(31)25(29)24-23(21)26(32)30(27(24)33)20-7-3-6-19(15-20)28-10-12-34-13-11-28/h2-9,14-15,21,23-25H,10-13,16H2,1H3/t21?,23-,24?,25?/m0/s1.
What are the key properties of (2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
(2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 457.53 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[(3-methylphenyl)methyl]-4-(3-morpholin-4-ylphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 145259086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).