(16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate

C36H33N5O9 — CID 90806524

About (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate

(16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate (PubChem CID 90806524) has the molecular formula C36H33N5O9 and a molecular weight of 679.69 g/mol. Its IUPAC name is (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate
• PubChem CID: 90806524
• Molecular Formula: C36H33N5O9
• Molecular Weight: 679.69 g/mol
• Exact Mass: 679.23
• IUPAC Name: (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate
• SMILES: COc1cc2c(cc1OC(=O)N(C)c1ccccc1NC(=O)CCCn1c(O)cc(C)c1O)c(=O)n(C)c1c3cc4c(cc3ncc21)OCO4
• InChI: InChI=1S/C36H33N5O9/c1-19-12-32(43)41(34(19)44)11-7-10-31(42)38-24-8-5-6-9-26(24)39(2)36(46)50-30-14-21-20(13-27(30)47-4)23-17-37-25-16-29-28(48-18-49-29)15-22(25)33(23)40(3)35(21)45/h5-6,8-9,12-17,43-44H,7,10-11,18H2,1-4H3,(H,38,42)
• InChIKey: DWMRDHZLIXTROF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 166.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate?

The IUPAC name of (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate (CID 90806524) is (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate.

What is the SMILES notation for (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate?

The canonical SMILES for (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate is COc1cc2c(cc1OC(=O)N(C)c1ccccc1NC(=O)CCCn1c(O)cc(C)c1O)c(=O)n(C)c1c3cc4c(cc3ncc21)OCO4.

What is the InChIKey of (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate?

The InChIKey is DWMRDHZLIXTROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O9/c1-19-12-32(43)41(34(19)44)11-7-10-31(42)38-24-8-5-6-9-26(24)39(2)36(46)50-30-14-21-20(13-27(30)47-4)23-17-37-25-16-29-28(48-18-49-29)15-22(25)33(23)40(3)35(21)45/h5-6,8-9,12-17,43-44H,7,10-11,18H2,1-4H3,(H,38,42).

What are the key properties of (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate?

(16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate has a molecular weight of 679.69 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 90806524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).