buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene

C36H49N5O2 — CID 159776902

IUPACbuta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene
SMILESC=C=C=C.C=C=C=C=C.CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1
InChIInChI=1S/C27H41N5O2.C5H4.C4H4/c1-5-31(6-2)15-7-14-28-26(33)10-11-27(34)29-22-8-9-24-23(19-22)21(4)18-25(30-24)32-16-12-20(3)13-17-32;1-3-5-4-2;1-3-4-2/h8-9,18-20H,5-7,10-17H2,1-4H3,(H,28,33)(H,29,34);1-2H2;1-2H2
InChIKeyNGVZPYJODGBWEX-UHFFFAOYSA-N
MW583.82 g/mol
LogP6.73
Rot. Bonds11

About buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene

buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene (PubChem CID 159776902) has the molecular formula C36H49N5O2 and a molecular weight of 583.82 g/mol. Its IUPAC name is buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene.

Molecular Properties

Compound Namebuta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene
PubChem CID159776902
Molecular FormulaC36H49N5O2
Molecular Weight583.82 g/mol
Exact Mass583.39
IUPAC Namebuta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene
SMILESC=C=C=C.C=C=C=C=C.CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1
InChIInChI=1S/C27H41N5O2.C5H4.C4H4/c1-5-31(6-2)15-7-14-28-26(33)10-11-27(34)29-22-8-9-24-23(19-22)21(4)18-25(30-24)32-16-12-20(3)13-17-32;1-3-5-4-2;1-3-4-2/h8-9,18-20H,5-7,10-17H2,1-4H3,(H,28,33)(H,29,34);1-2H2;1-2H2
InChIKeyNGVZPYJODGBWEX-UHFFFAOYSA-N
XLogP6.73
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.82
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene with MolForge

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Related Compounds

N-(4-fluorophenyl)-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide
CID 15995206
N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide
CID 169443729
N-(3-ethoxypropyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427036
N-[2-(dimethylamino)ethyl]-N'-(4-methyl-2-morpholin-4-ylquinolin-6-yl)butanediamide
CID 22426968
N'-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanediamide
CID 22334469
N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(3-morpholin-4-ylpropyl)butanediamide
CID 22427825
N-(3-methylbutyl)-N'-(4-methyl-2-morpholin-4-ylquinolin-6-yl)butanediamide
CID 22426993
N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide
CID 22427809
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-4-[(3S)-3-methylpiperidin-1-yl]-4-oxobutanamide
CID 92655611
4-ethoxy-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]benzamide
CID 122174582
N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-(oxolan-2-ylmethyl)butanediamide
CID 22427010
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 46247970

Frequently Asked Questions

What is the IUPAC name of buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene?
The IUPAC name of buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene (CID 159776902) is buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene.
What is the SMILES notation for buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene?
The canonical SMILES for buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene is C=C=C=C.C=C=C=C=C.CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1.
What is the InChIKey of buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene?
The InChIKey is NGVZPYJODGBWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O2.C5H4.C4H4/c1-5-31(6-2)15-7-14-28-26(33)10-11-27(34)29-22-8-9-24-23(19-22)21(4)18-25(30-24)32-16-12-20(3)13-17-32;1-3-5-4-2;1-3-4-2/h8-9,18-20H,5-7,10-17H2,1-4H3,(H,28,33)(H,29,34);1-2H2;1-2H2.
What are the key properties of buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene?
buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene has a molecular weight of 583.82 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2,3-triene;N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide;penta-1,2,3,4-tetraene is sourced from PubChem (CID 159776902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).