7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

C59H58FN19O8 — CID 155579689

About 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (PubChem CID 155579689) has the molecular formula C59H58FN19O8 and a molecular weight of 1180.24 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.

Molecular Properties

• Compound Name: 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
• PubChem CID: 155579689
• Molecular Formula: C59H58FN19O8
• Molecular Weight: 1180.24 g/mol
• Exact Mass: 1179.47
• IUPAC Name: 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
• SMILES: COC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccc(-c5coc(-c6ccc(F)c(N7CCCN(CCn8c(C(=O)O)c(C)c9c8nc(N)n8nc(-c%10ccccn%10)nc98)CC7)c6)n5)cn4)nc23)n1CCN1CCN(c2ccc(OCC(=O)O)cc2)CC1
• InChI: InChI=1S/C59H58FN19O8/c1-33-45-51(68-58(61)78-53(45)66-49(70-78)40-7-4-5-16-63-40)76(47(33)56(82)83)27-22-72-17-6-18-75(26-21-72)43-29-35(8-14-39(43)60)55-65-42(31-87-55)36-9-15-41(64-30-36)50-67-54-46-34(2)48(57(84)85-3)77(52(46)69-59(62)79(54)71-50)28-23-73-19-24-74(25-20-73)37-10-12-38(13-11-37)86-32-44(80)81/h4-5,7-16,29-31H,6,17-28,32H2,1-3H3,(H2,61,68)(H2,62,69)(H,80,81)(H,82,83)
• InChIKey: SMIYYTMTZMHXRO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 322.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.24
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?

The IUPAC name of 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (CID 155579689) is 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.

What is the SMILES notation for 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?

The canonical SMILES for 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is COC(=O)c1c(C)c2c(nc(N)n3nc(-c4ccc(-c5coc(-c6ccc(F)c(N7CCCN(CCn8c(C(=O)O)c(C)c9c8nc(N)n8nc(-c%10ccccn%10)nc98)CC7)c6)n5)cn4)nc23)n1CCN1CCN(c2ccc(OCC(=O)O)cc2)CC1.

What is the InChIKey of 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?

The InChIKey is SMIYYTMTZMHXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58FN19O8/c1-33-45-51(68-58(61)78-53(45)66-49(70-78)40-7-4-5-16-63-40)76(47(33)56(82)83)27-22-72-17-6-18-75(26-21-72)43-29-35(8-14-39(43)60)55-65-42(31-87-55)36-9-15-41(64-30-36)50-67-54-46-34(2)48(57(84)85-3)77(52(46)69-59(62)79(54)71-50)28-23-73-19-24-74(25-20-73)37-10-12-38(13-11-37)86-32-44(80)81/h4-5,7-16,29-31H,6,17-28,32H2,1-3H3,(H2,61,68)(H2,62,69)(H,80,81)(H,82,83).

What are the key properties of 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?

7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid has a molecular weight of 1180.24 g/mol, XLogP of 5.82, 17 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-10-[2-[4-[5-[4-[6-[7-amino-10-[2-[4-[4-(carboxymethoxy)phenyl]piperazin-1-yl]ethyl]-11-methoxycarbonyl-12-methyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]-2-fluorophenyl]-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is sourced from PubChem (CID 155579689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).