7-amino-10-[2-[4-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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

C49H45Cl2F2N20O3+ — CID 155579849

About 7-amino-10-[2-[4-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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 155579849) has the molecular formula C49H45Cl2F2N20O3+ and a molecular weight of 1070.94 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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: 155579849
• Molecular Formula: C49H45Cl2F2N20O3+
• Molecular Weight: 1070.94 g/mol
• Exact Mass: 1069.33
• IUPAC Name: 7-amino-10-[2-[4-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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: NC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccc(-[n+]5ccc(N6CCN(CCn7c(C(=O)O)c(Cl)c8c7nc(N)n7nc(-c9ccccn9)nc87)CC6)cc5)cn4)nc23)n1CCN1CCN(c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C49H44Cl2F2N20O3/c50-36-34-43(70(38(36)40(54)74)23-17-66-15-21-69(22-16-66)33-7-4-27(52)25-30(33)53)61-48(55)72-45(34)60-42(64-72)32-6-5-29(26-58-32)67-11-8-28(9-12-67)68-19-13-65(14-20-68)18-24-71-39(47(75)76)37(51)35-44(71)62-49(56)73-46(35)59-41(63-73)31-3-1-2-10-57-31/h1-12,25-26H,13-24H2,(H6-,54,55,56,59,60,61,62,63,64,74,75,76)/p+1
• InChIKey: ZIMIDWTVIYYLQY-UHFFFAOYSA-O
• XLogP: 4.06
• TPSA: 271.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.94
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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 155579849) is 7-amino-10-[2-[4-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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 NC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccc(-[n+]5ccc(N6CCN(CCn7c(C(=O)O)c(Cl)c8c7nc(N)n7nc(-c9ccccn9)nc87)CC6)cc5)cn4)nc23)n1CCN1CCN(c2ccc(F)cc2F)CC1.

What is the InChIKey of 7-amino-10-[2-[4-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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 ZIMIDWTVIYYLQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H44Cl2F2N20O3/c50-36-34-43(70(38(36)40(54)74)23-17-66-15-21-69(22-16-66)33-7-4-27(52)25-30(33)53)61-48(55)72-45(34)60-42(64-72)32-6-5-29(26-58-32)67-11-8-28(9-12-67)68-19-13-65(14-20-68)18-24-71-39(47(75)76)37(51)35-44(71)62-49(56)73-46(35)59-41(63-73)31-3-1-2-10-57-31/h1-12,25-26H,13-24H2,(H6-,54,55,56,59,60,61,62,63,64,74,75,76)/p+1.

What are the key properties of 7-amino-10-[2-[4-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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 1070.94 g/mol, XLogP of 4.06, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-10-[2-[4-[1-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyridin-1-ium-4-yl]piperazin-1-yl]ethyl]-12-chloro-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 155579849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).