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

C50H52N21O3+ — CID 155579798

About 7-amino-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

7-amino-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (PubChem CID 155579798) has the molecular formula C50H52N21O3+ and a molecular weight of 995.11 g/mol. Its IUPAC name is 7-amino-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-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-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
• PubChem CID: 155579798
• Molecular Formula: C50H52N21O3+
• Molecular Weight: 995.11 g/mol
• Exact Mass: 994.46
• IUPAC Name: 7-amino-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
• SMILES: Cc1c(C(N)=O)n(CCN2CCN(c3cc[n+](-c4ccc(-c5nc6c7c(C)c(C(=O)O)n(CCN8CCN(c9ccncc9)CC8)c7nc(N)n6n5)nc4)cc3)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12
• InChI: InChI=1S/C50H51N21O3/c1-30-37-44(59-49(52)70-46(37)57-42(61-70)35-5-3-4-12-55-35)68(39(30)41(51)72)27-21-63-19-25-67(26-20-63)33-10-15-65(16-11-33)34-6-7-36(56-29-34)43-58-47-38-31(2)40(48(73)74)69(45(38)60-50(53)71(47)62-43)28-22-64-17-23-66(24-18-64)32-8-13-54-14-9-32/h3-16,29H,17-28H2,1-2H3,(H6-,51,52,53,57,58,59,60,61,62,72,73,74)/p+1
• InChIKey: BOEMLWYBASIQMA-UHFFFAOYSA-O
• XLogP: 2.49
• TPSA: 283.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.11
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-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-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (CID 155579798) is 7-amino-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-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-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-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-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is Cc1c(C(N)=O)n(CCN2CCN(c3cc[n+](-c4ccc(-c5nc6c7c(C)c(C(=O)O)n(CCN8CCN(c9ccncc9)CC8)c7nc(N)n6n5)nc4)cc3)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12.

What is the InChIKey of 7-amino-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-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 BOEMLWYBASIQMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H51N21O3/c1-30-37-44(59-49(52)70-46(37)57-42(61-70)35-5-3-4-12-55-35)68(39(30)41(51)72)27-21-63-19-25-67(26-20-63)33-10-15-65(16-11-33)34-6-7-36(56-29-34)43-58-47-38-31(2)40(48(73)74)69(45(38)60-50(53)71(47)62-43)28-22-64-17-23-66(24-18-64)32-8-13-54-14-9-32/h3-16,29H,17-28H2,1-2H3,(H6-,51,52,53,57,58,59,60,61,62,72,73,74)/p+1.

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

7-amino-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-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 995.11 g/mol, XLogP of 2.49, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-4-[5-[4-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyridin-1-ium-1-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-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 155579798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).