5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid

C70H69N15O7 — CID 158640432

IUPAC5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCCN(CC)CCCc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(CC3CCNCC3)ncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(NCCCO)ncc12
InChIInChI=1S/C25H27N5O2.C24H23N5O2.C21H19N5O3/c1-3-30(4-2)14-8-11-22-26-16-20-19-13-12-17(25(31)32)15-21(19)28-24(23(20)29-22)27-18-9-6-5-7-10-18;30-24(31)16-6-7-18-19-14-26-21(12-15-8-10-25-11-9-15)29-22(19)23(28-20(18)13-16)27-17-4-2-1-3-5-17;27-10-4-9-22-21-23-12-16-15-8-7-13(20(28)29)11-17(15)25-19(18(16)26-21)24-14-5-2-1-3-6-14/h5-7,9-10,12-13,15-16H,3-4,8,11,14H2,1-2H3,(H,27,28)(H,31,32);1-7,13-15,25H,8-12H2,(H,27,28)(H,30,31);1-3,5-8,11-12,27H,4,9-10H2,(H,24,25)(H,28,29)(H,22,23,26)
InChIKeyIAHRTJYSHHPPCK-UHFFFAOYSA-N
MW1232.42 g/mol
LogP12.47
Rot. Bonds21

About 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid

5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 158640432) has the molecular formula C70H69N15O7 and a molecular weight of 1232.42 g/mol. Its IUPAC name is 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID158640432
Molecular FormulaC70H69N15O7
Molecular Weight1232.42 g/mol
Exact Mass1231.55
IUPAC Name5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCCN(CC)CCCc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(CC3CCNCC3)ncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(NCCCO)ncc12
InChIInChI=1S/C25H27N5O2.C24H23N5O2.C21H19N5O3/c1-3-30(4-2)14-8-11-22-26-16-20-19-13-12-17(25(31)32)15-21(19)28-24(23(20)29-22)27-18-9-6-5-7-10-18;30-24(31)16-6-7-18-19-14-26-21(12-15-8-10-25-11-9-15)29-22(19)23(28-20(18)13-16)27-17-4-2-1-3-5-17;27-10-4-9-22-21-23-12-16-15-8-7-13(20(28)29)11-17(15)25-19(18(16)26-21)24-14-5-2-1-3-6-14/h5-7,9-10,12-13,15-16H,3-4,8,11,14H2,1-2H3,(H,27,28)(H,31,32);1-7,13-15,25H,8-12H2,(H,27,28)(H,30,31);1-3,5-8,11-12,27H,4,9-10H2,(H,24,25)(H,28,29)(H,22,23,26)
InChIKeyIAHRTJYSHHPPCK-UHFFFAOYSA-N
XLogP12.47
TPSA311.53 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001232.42
LogP ≤ 512.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid with MolForge

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
CX-5279
CID 72200387
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-(3-Cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25002772
5-(4-Chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 56835080
5-(3-Ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 72200352
5-[2-(Dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942338
5-(2-Phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942347
5-(3-Phenylpropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942437
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 50942731
5-(3-Chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316958

Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 158640432) is 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is CCN(CC)CCCc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(=O)O)ccc12.O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(CC3CCNCC3)ncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(NCCCO)ncc12.
What is the InChIKey of 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is IAHRTJYSHHPPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2.C24H23N5O2.C21H19N5O3/c1-3-30(4-2)14-8-11-22-26-16-20-19-13-12-17(25(31)32)15-21(19)28-24(23(20)29-22)27-18-9-6-5-7-10-18;30-24(31)16-6-7-18-19-14-26-21(12-15-8-10-25-11-9-15)29-22(19)23(28-20(18)13-16)27-17-4-2-1-3-5-17;27-10-4-9-22-21-23-12-16-15-8-7-13(20(28)29)11-17(15)25-19(18(16)26-21)24-14-5-2-1-3-6-14/h5-7,9-10,12-13,15-16H,3-4,8,11,14H2,1-2H3,(H,27,28)(H,31,32);1-7,13-15,25H,8-12H2,(H,27,28)(H,30,31);1-3,5-8,11-12,27H,4,9-10H2,(H,24,25)(H,28,29)(H,22,23,26).
What are the key properties of 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 1232.42 g/mol, XLogP of 12.47, 21 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(3-hydroxypropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-(piperidin-4-ylmethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 158640432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).