1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid

C61H83N11O3 — CID 157324996

IUPAC1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
SMILESCN1CCC(N)CC1.Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)CC4CCN(C)CC4)cc3)nc12.Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C31H41N5O.C24H28N4O2.C6H14N2/c1-23-21-32-22-27-29(33-13-6-16-36-14-4-3-5-15-36)20-28(34-31(23)27)25-7-9-26(10-8-25)30(37)19-24-11-17-35(2)18-12-24;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;1-8-4-2-6(7)3-5-8/h7-10,20-22,24H,3-6,11-19H2,1-2H3,(H,33,34);6-9,14-16H,2-5,10-13H2,1H3,(H,26,27)(H,29,30);6H,2-5,7H2,1H3
InChIKeyBEPOJACRVXPZGK-UHFFFAOYSA-N
MW1018.41 g/mol
LogP10.44
Rot. Bonds16

About 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid

1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid (PubChem CID 157324996) has the molecular formula C61H83N11O3 and a molecular weight of 1018.41 g/mol. Its IUPAC name is 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
PubChem CID157324996
Molecular FormulaC61H83N11O3
Molecular Weight1018.41 g/mol
Exact Mass1017.67
IUPAC Name1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid
SMILESCN1CCC(N)CC1.Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)CC4CCN(C)CC4)cc3)nc12.Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C31H41N5O.C24H28N4O2.C6H14N2/c1-23-21-32-22-27-29(33-13-6-16-36-14-4-3-5-15-36)20-28(34-31(23)27)25-7-9-26(10-8-25)30(37)19-24-11-17-35(2)18-12-24;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;1-8-4-2-6(7)3-5-8/h7-10,20-22,24H,3-6,11-19H2,1-2H3,(H,33,34);6-9,14-16H,2-5,10-13H2,1H3,(H,26,27)(H,29,30);6H,2-5,7H2,1H3
InChIKeyBEPOJACRVXPZGK-UHFFFAOYSA-N
XLogP10.44
TPSA168.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.41
LogP ≤ 510.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid 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
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
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
2-[4-[[(2,8-Dimethyl-1,5-naphthyridin-4-yl)amino]methyl]phenyl]benzoic acid
CID 44210755
4-{4-[(3-Piperidylpropyl)amino]-2-quinolyl}benzoic acid
CID 141703608
4-{(2R,4S)-1-(3,5-Dimethyl-benzoyl)-4-[(quinolin-4-ylmethyl)-amino]-piperidin-2-ylmethyl}-benzoic acid
CID 44333527
[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-4-pyrazin-2-ylbenzamide;4-pyrazin-2-ylbenzoic acid
CID 159811738
3-[(1S)-1-aminoethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;1,6-naphthyridine-8-carboxylic acid;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 160357061
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide;9-(4-methylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 161178235
Ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-[4-(trifluoromethyl)phenyl]ethanone;2-[4-(trifluoromethyl)phenyl]-1,6-naphthyridine-4-carboxylic acid
CID 161601305

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
The IUPAC name of 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid (CID 157324996) is 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid.
What is the SMILES notation for 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
The canonical SMILES for 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid is CN1CCC(N)CC1.Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)CC4CCN(C)CC4)cc3)nc12.Cc1cncc2c(NCCCN3CCCCC3)cc(-c3ccc(C(=O)O)cc3)nc12.
What is the InChIKey of 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
The InChIKey is BEPOJACRVXPZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O.C24H28N4O2.C6H14N2/c1-23-21-32-22-27-29(33-13-6-16-36-14-4-3-5-15-36)20-28(34-31(23)27)25-7-9-26(10-8-25)30(37)19-24-11-17-35(2)18-12-24;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;1-8-4-2-6(7)3-5-8/h7-10,20-22,24H,3-6,11-19H2,1-2H3,(H,33,34);6-9,14-16H,2-5,10-13H2,1H3,(H,26,27)(H,29,30);6H,2-5,7H2,1H3.
What are the key properties of 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid?
1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid has a molecular weight of 1018.41 g/mol, XLogP of 10.44, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidin-4-amine;2-(1-methylpiperidin-4-yl)-1-[4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid is sourced from PubChem (CID 157324996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).