(3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid

C35H42N6O9 — CID 154916466

About (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid

(3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid (PubChem CID 154916466) has the molecular formula C35H42N6O9 and a molecular weight of 690.75 g/mol. Its IUPAC name is (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid.

Molecular Properties

• Compound Name: (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid
• PubChem CID: 154916466
• Molecular Formula: C35H42N6O9
• Molecular Weight: 690.75 g/mol
• Exact Mass: 690.30
• IUPAC Name: (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid
• SMILES: Cc1noc(C)c1CCC(=O)N1C[C@@H]2NC(=O)c3cc(cc(C(=O)N4CCN(C)CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1.O=CO
• InChI: InChI=1S/C34H40N6O7.CH2O2/c1-21-28(22(2)47-37-21)8-9-32(42)40-18-29-30(19-40)46-26-6-4-23(5-7-26)17-35-31(41)20-45-27-15-24(33(43)36-29)14-25(16-27)34(44)39-12-10-38(3)11-13-39;2-1-3/h4-7,14-16,29-30H,8-13,17-20H2,1-3H3,(H,35,41)(H,36,43);1H,(H,2,3)/t29-,30-;/m0./s1
• InChIKey: XCIVEPFBFYGUMV-PNHSAAKESA-N
• XLogP: 1.41
• TPSA: 183.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.75
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid?

The IUPAC name of (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid (CID 154916466) is (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid.

What is the SMILES notation for (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid?

The canonical SMILES for (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid is Cc1noc(C)c1CCC(=O)N1C[C@@H]2NC(=O)c3cc(cc(C(=O)N4CCN(C)CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1.O=CO.

What is the InChIKey of (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid?

The InChIKey is XCIVEPFBFYGUMV-PNHSAAKESA-N. The full InChI is InChI=1S/C34H40N6O7.CH2O2/c1-21-28(22(2)47-37-21)8-9-32(42)40-18-29-30(19-40)46-26-6-4-23(5-7-26)17-35-31(41)20-45-27-15-24(33(43)36-29)14-25(16-27)34(44)39-12-10-38(3)11-13-39;2-1-3/h4-7,14-16,29-30H,8-13,17-20H2,1-3H3,(H,35,41)(H,36,43);1H,(H,2,3)/t29-,30-;/m0./s1.

What are the key properties of (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid?

(3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid has a molecular weight of 690.75 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-12-(4-methylpiperazine-1-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-9,17-dione;formic acid is sourced from PubChem (CID 154916466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).