(10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione

C29H30N8O4 — CID 162629976

About (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione

(10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (PubChem CID 162629976) has the molecular formula C29H30N8O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.

Molecular Properties

• Compound Name: (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
• PubChem CID: 162629976
• Molecular Formula: C29H30N8O4
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.24
• IUPAC Name: (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
• SMILES: C[C@@H]1NC(=O)CN(C(=O)c2ccnnc2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21
• InChI: InChI=1S/C29H30N8O4/c1-20-27-34-26(21-7-3-2-4-8-21)35-37(27)15-16-41-24-10-5-9-22(17-24)28(39)30-12-6-14-36(19-25(38)33-20)29(40)23-11-13-31-32-18-23/h2-5,7-11,13,17-18,20H,6,12,14-16,19H2,1H3,(H,30,39)(H,33,38)/t20-/m0/s1
• InChIKey: JHQMSQJHZWQOML-FQEVSTJZSA-N
• XLogP: 2.27
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

The IUPAC name of (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (CID 162629976) is (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.

What is the SMILES notation for (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

The canonical SMILES for (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is C[C@@H]1NC(=O)CN(C(=O)c2ccnnc2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21.

What is the InChIKey of (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

The InChIKey is JHQMSQJHZWQOML-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30N8O4/c1-20-27-34-26(21-7-3-2-4-8-21)35-37(27)15-16-41-24-10-5-9-22(17-24)28(39)30-12-6-14-36(19-25(38)33-20)29(40)23-11-13-31-32-18-23/h2-5,7-11,13,17-18,20H,6,12,14-16,19H2,1H3,(H,30,39)(H,33,38)/t20-/m0/s1.

What are the key properties of (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

(10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione has a molecular weight of 554.61 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is sourced from PubChem (CID 162629976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).