4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine

C65H91N11O3 — CID 158239818

IUPAC4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine
SMILESCc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)CCCCN4CCCCC4)cc3)nc12.Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)O)cc3)nc12.NCCCN1CCCCC1
InChIInChI=1S/C33H45N5O.C24H28N4O2.C8H18N2/c1-26-24-34-25-29-31(35-16-10-22-38-19-7-3-8-20-38)23-30(36-33(26)29)27-12-14-28(15-13-27)32(39)11-4-9-21-37-17-5-2-6-18-37;1-17-15-25-16-20-22(26-10-5-13-28-11-3-2-4-12-28)14-21(27-23(17)20)18-6-8-19(9-7-18)24(29)30;9-5-4-8-10-6-2-1-3-7-10/h12-15,23-25H,2-11,16-22H2,1H3,(H,35,36);6-9,14-16H,2-5,10-13H2,1H3,(H,26,27)(H,29,30);1-9H2
InChIKeyGFKFZDYAHBUPGR-UHFFFAOYSA-N
MW1074.52 g/mol
LogP12.14
Rot. Bonds22

About 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine

4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine (PubChem CID 158239818) has the molecular formula C65H91N11O3 and a molecular weight of 1074.52 g/mol. Its IUPAC name is 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine.

Molecular Properties

Compound Name4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine
PubChem CID158239818
Molecular FormulaC65H91N11O3
Molecular Weight1074.52 g/mol
Exact Mass1073.73
IUPAC Name4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine
SMILESCc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)CCCCN4CCCCC4)cc3)nc12.Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)O)cc3)nc12.NCCCN1CCCCC1
InChIInChI=1S/C33H45N5O.C24H28N4O2.C8H18N2/c1-26-24-34-25-29-31(35-16-10-22-38-19-7-3-8-20-38)23-30(36-33(26)29)27-12-14-28(15-13-27)32(39)11-4-9-21-37-17-5-2-6-18-37;1-17-15-25-16-20-22(26-10-5-13-28-11-3-2-4-12-28)14-21(27-23(17)20)18-6-8-19(9-7-18)24(29)30;9-5-4-8-10-6-2-1-3-7-10/h12-15,23-25H,2-11,16-22H2,1H3,(H,35,36);6-9,14-16H,2-5,10-13H2,1H3,(H,26,27)(H,29,30);1-9H2
InChIKeyGFKFZDYAHBUPGR-UHFFFAOYSA-N
XLogP12.14
TPSA168.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.52
LogP ≤ 512.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine with MolForge

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Related Compounds

4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
4-[4-(2-Pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
CID 73345794
2-[4-(2-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145968108
2-[4-(4-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145969747
2-[4-(2-Fluorophenyl)phenyl]-3-methyl-1,6-naphthyridine-4-carboxylic acid
CID 44285498
4-[4-[3-(4-Ethylpiperazin-1-yl)propylamino]anilino]quinoline-3-carboxylic acid
CID 122193527
3-Methyl-2-(4-phenylphenyl)-1,6-naphthyridine-4-carboxylic acid
CID 145967714
4-(4-(4-(4-Methylpiperazin-1-yl)phenylamino)quinolin-6-yl)benzoic acid
CID 49862123
5-Pyridin-3-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57400203
2-[4-[[(2-Methyl-1,5-naphthyridin-4-yl)amino]methyl]phenyl]benzoic acid
CID 44210752
2-[4-[[(2-Propyl-1,5-naphthyridin-4-yl)amino]methyl]phenyl]benzoic acid
CID 44210753

Frequently Asked Questions

What is the IUPAC name of 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine?
The IUPAC name of 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine (CID 158239818) is 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine.
What is the SMILES notation for 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine?
The canonical SMILES for 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine is Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)CCCCN4CCCCC4)cc3)nc12.Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)O)cc3)nc12.NCCCN1CCCCC1.
What is the InChIKey of 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine?
The InChIKey is GFKFZDYAHBUPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O.C24H28N4O2.C8H18N2/c1-26-24-34-25-29-31(35-16-10-22-38-19-7-3-8-20-38)23-30(36-33(26)29)27-12-14-28(15-13-27)32(39)11-4-9-21-37-17-5-2-6-18-37;1-17-15-25-16-20-22(26-10-5-13-28-11-3-2-4-12-28)14-21(27-23(17)20)18-6-8-19(9-7-18)24(29)30;9-5-4-8-10-6-2-1-3-7-10/h12-15,23-25H,2-11,16-22H2,1H3,(H,35,36);6-9,14-16H,2-5,10-13H2,1H3,(H,26,27)(H,29,30);1-9H2.
What are the key properties of 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine?
4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine has a molecular weight of 1074.52 g/mol, XLogP of 12.14, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]-5-piperidin-1-ylpentan-1-one;3-piperidin-1-ylpropan-1-amine is sourced from PubChem (CID 158239818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).