22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

C51H49N12O7+ — CID 21306180

About 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (PubChem CID 21306180) has the molecular formula C51H49N12O7+ and a molecular weight of 942.03 g/mol. Its IUPAC name is 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.

Molecular Properties

• Compound Name: 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
• PubChem CID: 21306180
• Molecular Formula: C51H49N12O7+
• Molecular Weight: 942.03 g/mol
• Exact Mass: 941.38
• IUPAC Name: 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(n1)-c1nc(NC(=O)C3CCN4CCC(C(=O)NC5CCCN(C(=O)c6ccc7c(n6)-c6nc8nc9c(cc8cc6CC7)CCc6ccc(C(=O)O)nc6-9)C5)[NH2+]C4N3)ccc1CC2
• InChI: InChI=1S/C51H48N12O7/c64-46(33-17-20-62-21-18-34(57-51(62)56-33)47(65)59-38-16-12-28-4-3-25-10-14-36(49(67)68)54-39(25)42(28)58-38)52-32-2-1-19-63(24-32)48(66)35-13-9-26-5-7-29-22-31-23-30-8-6-27-11-15-37(50(69)70)55-41(27)44(30)61-45(31)60-43(29)40(26)53-35/h9-16,22-23,32-34,51,56-57H,1-8,17-21,24H2,(H,52,64)(H,67,68)(H,69,70)(H,58,59,65)/p+1
• InChIKey: PBJZPVPCGNROCB-UHFFFAOYSA-O
• XLogP: 2.55
• TPSA: 262.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.03
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?

The IUPAC name of 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (CID 21306180) is 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.

What is the SMILES notation for 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?

The canonical SMILES for 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is O=C(O)c1ccc2c(n1)-c1nc(NC(=O)C3CCN4CCC(C(=O)NC5CCCN(C(=O)c6ccc7c(n6)-c6nc8nc9c(cc8cc6CC7)CCc6ccc(C(=O)O)nc6-9)C5)[NH2+]C4N3)ccc1CC2.

What is the InChIKey of 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?

The InChIKey is PBJZPVPCGNROCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H48N12O7/c64-46(33-17-20-62-21-18-34(57-51(62)56-33)47(65)59-38-16-12-28-4-3-25-10-14-36(49(67)68)54-39(25)42(28)58-38)52-32-2-1-19-63(24-32)48(66)35-13-9-26-5-7-29-22-31-23-30-8-6-27-11-15-37(50(69)70)55-41(27)44(30)61-45(31)60-43(29)40(26)53-35/h9-16,22-23,32-34,51,56-57H,1-8,17-21,24H2,(H,52,64)(H,67,68)(H,69,70)(H,58,59,65)/p+1.

What are the key properties of 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?

22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid has a molecular weight of 942.03 g/mol, XLogP of 2.55, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[[2-[(9-carboxy-5,6-dihydro-1,10-phenanthrolin-2-yl)carbamoyl]-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidin-9-ium-8-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is sourced from PubChem (CID 21306180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).