(3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene

C34H40N4O — CID 90392422

About (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene

(3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene (PubChem CID 90392422) has the molecular formula C34H40N4O and a molecular weight of 520.72 g/mol. Its IUPAC name is (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene.

Molecular Properties

• Compound Name: (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
• PubChem CID: 90392422
• Molecular Formula: C34H40N4O
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.32
• IUPAC Name: (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
• SMILES: COc1ccc2c(c1)C13CCN(CCc4ccccc4)C(C2)C12CCC1C3[C@@H](CN1c1nc(C)cc(C)n1)C2
• InChI: InChI=1S/C34H40N4O/c1-22-17-23(2)36-32(35-22)38-21-26-20-33-13-11-29(38)31(26)34(33)14-16-37(15-12-24-7-5-4-6-8-24)30(33)18-25-9-10-27(39-3)19-28(25)34/h4-10,17,19,26,29-31H,11-16,18,20-21H2,1-3H3/t26-,29?,30?,31?,33?,34?/m1/s1
• InChIKey: XJBNFZCNJWXZEF-YQNZOWEQSA-N
• XLogP: 5.52
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?

The IUPAC name of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene (CID 90392422) is (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene.

What is the SMILES notation for (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?

The canonical SMILES for (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene is COc1ccc2c(c1)C13CCN(CCc4ccccc4)C(C2)C12CCC1C3[C@@H](CN1c1nc(C)cc(C)n1)C2.

What is the InChIKey of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?

The InChIKey is XJBNFZCNJWXZEF-YQNZOWEQSA-N. The full InChI is InChI=1S/C34H40N4O/c1-22-17-23(2)36-32(35-22)38-21-26-20-33-13-11-29(38)31(26)34(33)14-16-37(15-12-24-7-5-4-6-8-24)30(33)18-25-9-10-27(39-3)19-28(25)34/h4-10,17,19,26,29-31H,11-16,18,20-21H2,1-3H3/t26-,29?,30?,31?,33?,34?/m1/s1.

What are the key properties of (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?

(3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene has a molecular weight of 520.72 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-20-(2-phenylethyl)-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene is sourced from PubChem (CID 90392422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).