(1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C28H24N2O4 — CID 98121218

IUPAC(1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@H]1[C@H]2C(=O)N(c4ccccc4C)C(=O)[C@@H]2[C@H]31
InChIInChI=1S/C28H24N2O4/c1-13-7-3-5-9-17(13)29-25(31)21-15-11-12-16(22(21)26(29)32)20-19(15)23-24(20)28(34)30(27(23)33)18-10-6-4-8-14(18)2/h3-12,15-16,19-24H,1-2H3/t15-,16-,19-,20-,21-,22+,23-,24-/m1/s1
InChIKeyDAPPNHWZEJNIAA-WYQOWTGZSA-N
MW452.51 g/mol
LogP3.28
Rot. Bonds2

About (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

(1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 98121218) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

Compound Name(1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
PubChem CID98121218
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name(1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@H]1[C@H]2C(=O)N(c4ccccc4C)C(=O)[C@@H]2[C@H]31
InChIInChI=1S/C28H24N2O4/c1-13-7-3-5-9-17(13)29-25(31)21-15-11-12-16(22(21)26(29)32)20-19(15)23-24(20)28(34)30(27(23)33)18-10-6-4-8-14(18)2/h3-12,15-16,19-24H,1-2H3/t15-,16-,19-,20-,21-,22+,23-,24-/m1/s1
InChIKeyDAPPNHWZEJNIAA-WYQOWTGZSA-N
XLogP3.28
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The IUPAC name of (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 98121218) is (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.
What is the SMILES notation for (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The canonical SMILES for (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@H]1[C@H]2C(=O)N(c4ccccc4C)C(=O)[C@@H]2[C@H]31.
What is the InChIKey of (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The InChIKey is DAPPNHWZEJNIAA-WYQOWTGZSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-13-7-3-5-9-17(13)29-25(31)21-15-11-12-16(22(21)26(29)32)20-19(15)23-24(20)28(34)30(27(23)33)18-10-6-4-8-14(18)2/h3-12,15-16,19-24H,1-2H3/t15-,16-,19-,20-,21-,22+,23-,24-/m1/s1.
What are the key properties of (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
(1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 452.51 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7R,8R,9R,10S,14R)-5,12-bis(2-methylphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 98121218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).