(10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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

C33H40N8O5 — CID 162630137

About (10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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 162630137) has the molecular formula C33H40N8O5 and a molecular weight of 628.73 g/mol. Its IUPAC name is (10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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: 162630137
• Molecular Formula: C33H40N8O5
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.31
• IUPAC Name: (10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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: COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1cnn(Cc3ccccc3)c1)CCCNC2=O
• InChI: InChI=1S/C33H40N8O5/c1-22(2)30-31-36-23(3)38-41(31)15-16-46-28-17-25(11-12-27(28)45-4)32(43)34-13-8-14-39(21-29(42)37-30)33(44)26-18-35-40(20-26)19-24-9-6-5-7-10-24/h5-7,9-12,17-18,20,22,30H,8,13-16,19,21H2,1-4H3,(H,34,43)(H,37,42)/t30-/m0/s1
• InChIKey: WWYZPWPGMBELNP-PMERELPUSA-N
• XLogP: 3.01
• TPSA: 145.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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 162630137) is (10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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 COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1cnn(Cc3ccccc3)c1)CCCNC2=O.

What is the InChIKey of (10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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 WWYZPWPGMBELNP-PMERELPUSA-N. The full InChI is InChI=1S/C33H40N8O5/c1-22(2)30-31-36-23(3)38-41(31)15-16-46-28-17-25(11-12-27(28)45-4)32(43)34-13-8-14-39(21-29(42)37-30)33(44)26-18-35-40(20-26)19-24-9-6-5-7-10-24/h5-7,9-12,17-18,20,22,30H,8,13-16,19,21H2,1-4H3,(H,34,43)(H,37,42)/t30-/m0/s1.

What are the key properties of (10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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 628.73 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-14-(1-benzylpyrazole-4-carbonyl)-23-methoxy-7-methyl-10-propan-2-yl-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 162630137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).