16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione

C30H31N7O4 — CID 168823844

About 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione

16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione (PubChem CID 168823844) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione.

Molecular Properties

• Compound Name: 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione
• PubChem CID: 168823844
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)OCc2cccc(=O)n2-4)[C@@H](C)C1
• InChI: InChI=1S/C30H31N7O4/c1-6-23(38)34-12-13-35(19(5)15-34)27-21-14-22-29(36-20(16-41-22)8-7-9-24(36)39)32-28(21)37(30(40)33-27)26-18(4)10-11-31-25(26)17(2)3/h6-11,14,17,19H,1,12-13,15-16H2,2-5H3/t19-/m0/s1
• InChIKey: RDMNSLXONGDCNA-IBGZPJMESA-N
• XLogP: 2.87
• TPSA: 115.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione?

The IUPAC name of 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione (CID 168823844) is 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione.

What is the SMILES notation for 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione?

The canonical SMILES for 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)OCc2cccc(=O)n2-4)[C@@H](C)C1.

What is the InChIKey of 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione?

The InChIKey is RDMNSLXONGDCNA-IBGZPJMESA-N. The full InChI is InChI=1S/C30H31N7O4/c1-6-23(38)34-12-13-35(19(5)15-34)27-21-14-22-29(36-20(16-41-22)8-7-9-24(36)39)32-28(21)37(30(40)33-27)26-18(4)10-11-31-25(26)17(2)3/h6-11,14,17,19H,1,12-13,15-16H2,2-5H3/t19-/m0/s1.

What are the key properties of 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione?

16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione has a molecular weight of 553.62 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-methyl-2-propan-2-yl-3-pyridinyl)-13-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-9-oxa-2,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),4,6,11,13,17-hexaene-3,15-dione is sourced from PubChem (CID 168823844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).