11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid

C39H48N10O6 — CID 21306214

IUPAC11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid
SMILESCNC(=O)C1CCN2CCC(C(=O)NC(C)C(=O)NC3CCCN(C(=O)C4CCCc5c4cnc4nc6c(cc54)CCc4ccc(C(=O)O)nc4-6)C3)NC2N1
InChIInChI=1S/C39H48N10O6/c1-20(42-36(52)29-13-16-48-15-12-28(35(51)40-2)45-39(48)46-29)34(50)43-23-5-4-14-49(19-23)37(53)25-7-3-6-24-26-17-22-9-8-21-10-11-30(38(54)55)44-31(21)32(22)47-33(26)41-18-27(24)25/h10-11,17-18,20,23,25,28-29,39,45-46H,3-9,12-16,19H2,1-2H3,(H,40,51)(H,42,52)(H,43,50)(H,54,55)
InChIKeyKNHCWAKRTMXCJF-UHFFFAOYSA-N
MW752.88 g/mol
LogP0.58
Rot. Bonds7

About 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid

11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid (PubChem CID 21306214) has the molecular formula C39H48N10O6 and a molecular weight of 752.88 g/mol. Its IUPAC name is 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid.

Molecular Properties

Compound Name11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid
PubChem CID21306214
Molecular FormulaC39H48N10O6
Molecular Weight752.88 g/mol
Exact Mass752.38
IUPAC Name11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid
SMILESCNC(=O)C1CCN2CCC(C(=O)NC(C)C(=O)NC3CCCN(C(=O)C4CCCc5c4cnc4nc6c(cc54)CCc4ccc(C(=O)O)nc4-6)C3)NC2N1
InChIInChI=1S/C39H48N10O6/c1-20(42-36(52)29-13-16-48-15-12-28(35(51)40-2)45-39(48)46-29)34(50)43-23-5-4-14-49(19-23)37(53)25-7-3-6-24-26-17-22-9-8-21-10-11-30(38(54)55)44-31(21)32(22)47-33(26)41-18-27(24)25/h10-11,17-18,20,23,25,28-29,39,45-46H,3-9,12-16,19H2,1-2H3,(H,40,51)(H,42,52)(H,43,50)(H,54,55)
InChIKeyKNHCWAKRTMXCJF-UHFFFAOYSA-N
XLogP0.58
TPSA210.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.88
LogP ≤ 50.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid with MolForge

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Related Compounds

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7-[3-(Trifluoromethyl)pyridin-2-yl]-4-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridine-2-carboxylic acid
CID 57561095
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-(Cyclopropylamino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-3-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 157741921
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
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CID 159437573
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;2-pyridin-3-yl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid
CID 159482167
2-(4-acetylphenyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-[1-[1-(3-butanoylphenyl)-3-oxobutan-2-yl]piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;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
CID 160026524
1-cyclopropyl-4-propan-2-ylbenzene;N,N-dimethyl-5-propan-2-ylpyridin-2-amine;N,5-di(propan-2-yl)pyridin-2-amine;2,5-di(propan-2-yl)pyridine;2-ethyl-5-propan-2-ylpyridine;ethyl 5-propan-2-ylpyridine-2-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyrazine;N-methyl-5-propan-2-ylpyridin-2-amine;methyl 5-propan-2-ylpyridine-2-carboxylate;2-methyl-5-propan-2-ylpyrimidine;5-propan-2-yl-2-propyl-2,3-dihydropyridine;5-propan-2-ylpyridine-2-carboxylic acid;N-(5-propan-2-yl-2-pyridinyl)acetamide;(5-propan-2-yl-2-pyridinyl)methanol;1-propan-2-yl-4-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)pyrazine;5-propan-2-yl-2-(trifluoromethyl)pyridine
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2-(6-acetyl-3-pyridinyl)-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
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CID 161032332

Frequently Asked Questions

What is the IUPAC name of 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid?
The IUPAC name of 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid (CID 21306214) is 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid.
What is the SMILES notation for 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid?
The canonical SMILES for 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid is CNC(=O)C1CCN2CCC(C(=O)NC(C)C(=O)NC3CCCN(C(=O)C4CCCc5c4cnc4nc6c(cc54)CCc4ccc(C(=O)O)nc4-6)C3)NC2N1.
What is the InChIKey of 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid?
The InChIKey is KNHCWAKRTMXCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N10O6/c1-20(42-36(52)29-13-16-48-15-12-28(35(51)40-2)45-39(48)46-29)34(50)43-23-5-4-14-49(19-23)37(53)25-7-3-6-24-26-17-22-9-8-21-10-11-30(38(54)55)44-31(21)32(22)47-33(26)41-18-27(24)25/h10-11,17-18,20,23,25,28-29,39,45-46H,3-9,12-16,19H2,1-2H3,(H,40,51)(H,42,52)(H,43,50)(H,54,55).
What are the key properties of 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid?
11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid has a molecular weight of 752.88 g/mol, XLogP of 0.58, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[2-[[8-(methylcarbamoyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrimido[1,2-a]pyrimidine-2-carbonyl]amino]propanoylamino]piperidine-1-carbonyl]-5,6,8,9,10,11-hexahydroisoquinolino[3,4-b][1,10]phenanthroline-2-carboxylic acid is sourced from PubChem (CID 21306214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).