(10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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

C₃₅H₄₄N₈O₅ — CID 162627759

About (10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 162627759) has the molecular formula C₃₅H₄₄N₈O₅ and a molecular weight of 656.79 g/mol. Its IUPAC name is (10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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: 162627759
• Molecular Formula: C₃₅H₄₄N₈O₅
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.34
• IUPAC Name: (10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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)c1cccc(Cn3nc(C)cc3C)c1)CCCNC2=O
• InChI: InChI=1S/C35H44N8O5/c1-22(2)32-33-37-25(5)40-42(33)15-16-48-30-19-27(11-12-29(30)47-6)34(45)36-13-8-14-41(21-31(44)38-32)35(46)28-10-7-9-26(18-28)20-43-24(4)17-23(3)39-43/h7,9-12,17-19,22,32H,8,13-16,20-21H2,1-6H3,(H,36,45)(H,38,44)/t32-/m0/s1
• InChIKey: JYINKOPXUVMAHA-YTTGMZPUSA-N
• XLogP: 3.62
• TPSA: 145.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 162627759) is (10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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)c1cccc(Cn3nc(C)cc3C)c1)CCCNC2=O.

What is the InChIKey of (10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 JYINKOPXUVMAHA-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H44N8O5/c1-22(2)32-33-37-25(5)40-42(33)15-16-48-30-19-27(11-12-29(30)47-6)34(45)36-13-8-14-41(21-31(44)38-32)35(46)28-10-7-9-26(18-28)20-43-24(4)17-23(3)39-43/h7,9-12,17-19,22,32H,8,13-16,20-21H2,1-6H3,(H,36,45)(H,38,44)/t32-/m0/s1.

What are the key properties of (10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 656.79 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-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 162627759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162627759 — identifiers, structure, computed properties (public domain)

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