9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid

C39H38N9O5+ — CID 21306211

IUPAC9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
SMILESCc1cc(NC(=O)C2CC[N+]3=C(N2)NC(c2cnc4nc5c(cc4c2C)CCc2ccc(C(=O)O)nc2-5)CC3)nc2c1CCC1=CCC(C(=O)O)N=C12
InChIInChI=1S/C39H37N9O5/c1-18-15-30(45-34-23(18)8-5-21-7-10-29(38(52)53)42-32(21)34)46-36(49)27-12-14-48-13-11-26(43-39(48)44-27)25-17-40-35-24(19(25)2)16-22-4-3-20-6-9-28(37(50)51)41-31(20)33(22)47-35/h6-7,9,15-17,26-27,29H,3-5,8,10-14H2,1-2H3,(H4,43,44,45,46,49,50,51,52,53)/p+1
InChIKeyPZLQTZIRTZZMBT-UHFFFAOYSA-O
MW712.79 g/mol
LogP3.42
Rot. Bonds5

About 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid

9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid (PubChem CID 21306211) has the molecular formula C39H38N9O5+ and a molecular weight of 712.79 g/mol. Its IUPAC name is 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid.

Molecular Properties

Compound Name9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
PubChem CID21306211
Molecular FormulaC39H38N9O5+
Molecular Weight712.79 g/mol
Exact Mass712.30
IUPAC Name9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
SMILESCc1cc(NC(=O)C2CC[N+]3=C(N2)NC(c2cnc4nc5c(cc4c2C)CCc2ccc(C(=O)O)nc2-5)CC3)nc2c1CCC1=CCC(C(=O)O)N=C12
InChIInChI=1S/C39H37N9O5/c1-18-15-30(45-34-23(18)8-5-21-7-10-29(38(52)53)42-32(21)34)46-36(49)27-12-14-48-13-11-26(43-39(48)44-27)25-17-40-35-24(19(25)2)16-22-4-3-20-6-9-28(37(50)51)41-31(20)33(22)47-35/h6-7,9,15-17,26-27,29H,3-5,8,10-14H2,1-2H3,(H4,43,44,45,46,49,50,51,52,53)/p+1
InChIKeyPZLQTZIRTZZMBT-UHFFFAOYSA-O
XLogP3.42
TPSA194.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.79
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[9-[(8-carboxybenzo[c][2,6]naphthyridin-5-yl)amino]nonanoylamino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 137651811
5-Anilino-3-(3-morpholin-4-ylpropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664070
5-Anilino-3-[2-(diethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664099
5-Anilino-3-(2-morpholin-4-ylethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664172
5-Anilino-3-(piperidin-4-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664190
7-[3-(Trifluoromethyl)pyridin-2-yl]-4-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridine-2-carboxylic acid
CID 57561095
5-(Trifluoromethyl)-6-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645518
5-(Trifluoromethyl)-6-[5-[4-(trifluoromethyl)anilino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645636
5-(Trifluoromethyl)-6-[5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645711
5-(Fluoromethyl)-6-[5-[4-(trifluoromethyl)anilino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 68344248
5-(Fluoromethyl)-6-[5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 68344287
5-(Fluoromethyl)-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 68344364

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid?
The IUPAC name of 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid (CID 21306211) is 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid.
What is the SMILES notation for 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid?
The canonical SMILES for 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid is Cc1cc(NC(=O)C2CC[N+]3=C(N2)NC(c2cnc4nc5c(cc4c2C)CCc2ccc(C(=O)O)nc2-5)CC3)nc2c1CCC1=CCC(C(=O)O)N=C12.
What is the InChIKey of 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid?
The InChIKey is PZLQTZIRTZZMBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H37N9O5/c1-18-15-30(45-34-23(18)8-5-21-7-10-29(38(52)53)42-32(21)34)46-36(49)27-12-14-48-13-11-26(43-39(48)44-27)25-17-40-35-24(19(25)2)16-22-4-3-20-6-9-28(37(50)51)41-31(20)33(22)47-35/h6-7,9,15-17,26-27,29H,3-5,8,10-14H2,1-2H3,(H4,43,44,45,46,49,50,51,52,53)/p+1.
What are the key properties of 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid?
9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid has a molecular weight of 712.79 g/mol, XLogP of 3.42, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(9-carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid is sourced from PubChem (CID 21306211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).