(2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione

C32H30N2O4 — CID 53298544

IUPAC(2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](c5ccccc5)CC[C@H]4c4c([nH]c5ccc(OC)cc45)[C@H]3C2=O)cc1
InChIInChI=1S/C32H30N2O4/c1-37-21-11-9-20(10-12-21)34-31(35)28-24-16-19(18-6-4-3-5-7-18)8-14-23(24)27-25-17-22(38-2)13-15-26(25)33-30(27)29(28)32(34)36/h3-7,9-13,15,17,19,23-24,28-29,33H,8,14,16H2,1-2H3/t19-,23-,24-,28-,29+/m1/s1
InChIKeyDEXLCGGYIACTEW-NHSWXKKESA-N
MW506.60 g/mol
LogP6.14
Rot. Bonds4

About (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione

(2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione (PubChem CID 53298544) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione
PubChem CID53298544
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name(2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](c5ccccc5)CC[C@H]4c4c([nH]c5ccc(OC)cc45)[C@H]3C2=O)cc1
InChIInChI=1S/C32H30N2O4/c1-37-21-11-9-20(10-12-21)34-31(35)28-24-16-19(18-6-4-3-5-7-18)8-14-23(24)27-25-17-22(38-2)13-15-26(25)33-30(27)29(28)32(34)36/h3-7,9-13,15,17,19,23-24,28-29,33H,8,14,16H2,1-2H3/t19-,23-,24-,28-,29+/m1/s1
InChIKeyDEXLCGGYIACTEW-NHSWXKKESA-N
XLogP6.14
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione?
The IUPAC name of (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione (CID 53298544) is (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione.
What is the SMILES notation for (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione?
The canonical SMILES for (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione is COc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](c5ccccc5)CC[C@H]4c4c([nH]c5ccc(OC)cc45)[C@H]3C2=O)cc1.
What is the InChIKey of (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione?
The InChIKey is DEXLCGGYIACTEW-NHSWXKKESA-N. The full InChI is InChI=1S/C32H30N2O4/c1-37-21-11-9-20(10-12-21)34-31(35)28-24-16-19(18-6-4-3-5-7-18)8-14-23(24)27-25-17-22(38-2)13-15-26(25)33-30(27)29(28)32(34)36/h3-7,9-13,15,17,19,23-24,28-29,33H,8,14,16H2,1-2H3/t19-,23-,24-,28-,29+/m1/s1.
What are the key properties of (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione?
(2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione has a molecular weight of 506.60 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R,9R,12R)-16-methoxy-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione is sourced from PubChem (CID 53298544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).