N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide

C44H50FN9O6 — CID 69098172

About N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 69098172) has the molecular formula C44H50FN9O6 and a molecular weight of 819.94 g/mol. Its IUPAC name is N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 69098172
• Molecular Formula: C44H50FN9O6
• Molecular Weight: 819.94 g/mol
• Exact Mass: 819.39
• IUPAC Name: N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CN1CCN(CC(=O)NC2CCN(C(=O)c3cn4c5c(c(N6CC[C@@H](NC(=O)CN7CCN(C)CC7)C6)c(F)cc5c3=O)Oc3cc5c(cc3-4)oc3ccccc35)C2)CC1
• InChI: InChI=1S/C44H50FN9O6/c1-48-11-15-50(16-12-48)25-38(55)46-27-7-9-52(22-27)41-33(45)19-31-40-43(41)60-37-20-30-29-5-3-4-6-35(29)59-36(30)21-34(37)54(40)24-32(42(31)57)44(58)53-10-8-28(23-53)47-39(56)26-51-17-13-49(2)14-18-51/h3-6,19-21,24,27-28H,7-18,22-23,25-26H2,1-2H3,(H,46,55)(H,47,56)/t27-,28?/m1/s1
• InChIKey: KZSUVXADDLYOJC-QXPUDEPPSA-N
• XLogP: 2.66
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.94
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 69098172) is N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)NC2CCN(C(=O)c3cn4c5c(c(N6CC[C@@H](NC(=O)CN7CCN(C)CC7)C6)c(F)cc5c3=O)Oc3cc5c(cc3-4)oc3ccccc35)C2)CC1.

What is the InChIKey of N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The InChIKey is KZSUVXADDLYOJC-QXPUDEPPSA-N. The full InChI is InChI=1S/C44H50FN9O6/c1-48-11-15-50(16-12-48)25-38(55)46-27-7-9-52(22-27)41-33(45)19-31-40-43(41)60-37-20-30-29-5-3-4-6-35(29)59-36(30)21-34(37)54(40)24-32(42(31)57)44(58)53-10-8-28(23-53)47-39(56)26-51-17-13-49(2)14-18-51/h3-6,19-21,24,27-28H,7-18,22-23,25-26H2,1-2H3,(H,46,55)(H,47,56)/t27-,28?/m1/s1.

What are the key properties of N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide?

N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 819.94 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 69098172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).