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-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid

C39H38N9O5- — CID 21306209

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-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
SMILESCc1cc(NC(=O)C2CCN3CCC(c4cnc5nc6c(cc5c4C)CCc4ccc(C(=O)O)nc4-6)N[C-]3N2)nc2c1CCC1=CCC(C(=O)O)N=C12
InChIInChI=1S/C39H38N9O5/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/h6-7,9,15-17,26-27,29,43-44H,3-5,8,10-14H2,1-2H3,(H,50,51)(H,52,53)(H,45,46,49)/q-1
InChIKeyISUJJBGLGIXLEV-UHFFFAOYSA-N
MW712.79 g/mol
LogP3.80
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-9a-id-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-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid (PubChem CID 21306209) 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-9a-id-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-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
PubChem CID21306209
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-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
SMILESCc1cc(NC(=O)C2CCN3CCC(c4cnc5nc6c(cc5c4C)CCc4ccc(C(=O)O)nc4-6)N[C-]3N2)nc2c1CCC1=CCC(C(=O)O)N=C12
InChIInChI=1S/C39H38N9O5/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/h6-7,9,15-17,26-27,29,43-44H,3-5,8,10-14H2,1-2H3,(H,50,51)(H,52,53)(H,45,46,49)/q-1
InChIKeyISUJJBGLGIXLEV-UHFFFAOYSA-N
XLogP3.80
TPSA194.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-9a-id-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-(piperidin-4-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664190
[4-Hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone
CID 121493705
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-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645711
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
5-[7-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2,6-naphthyridin-3-yl]-4-methylpyridine-2-carboxylic acid
CID 90072386
6-[5-[[4-(2,2-Dimethylcyclopropyl)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 143215454
5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;bis(1-[5-anilino-3-(propylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone);5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 158869537
2-(4-acetylphenyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one
CID 159399833

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-9a-id-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-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid (CID 21306209) 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-9a-id-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-9a-id-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-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid is Cc1cc(NC(=O)C2CCN3CCC(c4cnc5nc6c(cc5c4C)CCc4ccc(C(=O)O)nc4-6)N[C-]3N2)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-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid?
The InChIKey is ISUJJBGLGIXLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N9O5/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/h6-7,9,15-17,26-27,29,43-44H,3-5,8,10-14H2,1-2H3,(H,50,51)(H,52,53)(H,45,46,49)/q-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-9a-id-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-9a-id-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 3.80, 5 rotatable bonds, 5 hydrogen bond donors, and 11 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-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid is sourced from PubChem (CID 21306209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).