3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

C44H42N12O5 — CID 159970769

IUPAC3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESO=C(O)CCNc1cc(N2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12.O=C1CCNc2c1c(N1CCOCC1)nc1c(-c3cnc4ccccc4c3)cnn21
InChIInChI=1S/C22H22N6O3.C22H20N6O2/c29-21(30)5-6-23-19-12-20(27-7-9-31-10-8-27)26-22-17(14-25-28(19)22)16-11-15-3-1-2-4-18(15)24-13-16;29-18-5-6-23-21-19(18)22(27-7-9-30-10-8-27)26-20-16(13-25-28(20)21)15-11-14-3-1-2-4-17(14)24-12-15/h1-4,11-14,23H,5-10H2,(H,29,30);1-4,11-13,23H,5-10H2
InChIKeyOENBZDOUVTXWAH-UHFFFAOYSA-N
MW818.90 g/mol
LogP5.45
Rot. Bonds8

About 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (PubChem CID 159970769) has the molecular formula C44H42N12O5 and a molecular weight of 818.90 g/mol. Its IUPAC name is 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

Molecular Properties

Compound Name3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
PubChem CID159970769
Molecular FormulaC44H42N12O5
Molecular Weight818.90 g/mol
Exact Mass818.34
IUPAC Name3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESO=C(O)CCNc1cc(N2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12.O=C1CCNc2c1c(N1CCOCC1)nc1c(-c3cnc4ccccc4c3)cnn21
InChIInChI=1S/C22H22N6O3.C22H20N6O2/c29-21(30)5-6-23-19-12-20(27-7-9-31-10-8-27)26-22-17(14-25-28(19)22)16-11-15-3-1-2-4-18(15)24-13-16;29-18-5-6-23-21-19(18)22(27-7-9-30-10-8-27)26-20-16(13-25-28(20)21)15-11-14-3-1-2-4-17(14)24-12-15/h1-4,11-14,23H,5-10H2,(H,29,30);1-4,11-13,23H,5-10H2
InChIKeyOENBZDOUVTXWAH-UHFFFAOYSA-N
XLogP5.45
TPSA189.53 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.90
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one with MolForge

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Related Compounds

4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728539
4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728565
2-[[5-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid
CID 117728370
4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 155545902
N-[[8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]methyl]quinolin-2-amine
CID 86582300
8-morpholin-4-yl-3-(6-piperazin-1-yl-3-pyridinyl)-N-(quinolin-2-ylmethyl)imidazo[1,2-b]pyridazin-2-amine
CID 86582453
(E)-2-(5-(8-morpholino-2-(2-(quinolin-2-yl)vinyl)imidazo[1,2-b]pyridazin-3-yl)pyridin-2-ylamino)acetic acid
CID 86582609
3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]anilino]propanoic acid
CID 117728558
N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441541
4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 60182382
N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137450233
3-[[3-(6-Fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanoic acid
CID 66585067

Frequently Asked Questions

What is the IUPAC name of 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The IUPAC name of 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (CID 159970769) is 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.
What is the SMILES notation for 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The canonical SMILES for 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is O=C(O)CCNc1cc(N2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12.O=C1CCNc2c1c(N1CCOCC1)nc1c(-c3cnc4ccccc4c3)cnn21.
What is the InChIKey of 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The InChIKey is OENBZDOUVTXWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3.C22H20N6O2/c29-21(30)5-6-23-19-12-20(27-7-9-31-10-8-27)26-22-17(14-25-28(19)22)16-11-15-3-1-2-4-18(15)24-13-16;29-18-5-6-23-21-19(18)22(27-7-9-30-10-8-27)26-20-16(13-25-28(20)21)15-11-14-3-1-2-4-17(14)24-12-15/h1-4,11-14,23H,5-10H2,(H,29,30);1-4,11-13,23H,5-10H2.
What are the key properties of 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one has a molecular weight of 818.90 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid;8-morpholin-4-yl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is sourced from PubChem (CID 159970769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).