[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane

C27H40N6O — CID 143382622

IUPAC[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane
SMILESCC.N/C=C\C(=C/N)CN1CCC(C(=O)N2CCC(Nc3cccc4cccnc34)CC2)CC1
InChIInChI=1S/C25H34N6O.C2H6/c26-11-6-19(17-27)18-30-13-7-21(8-14-30)25(32)31-15-9-22(10-16-31)29-23-5-1-3-20-4-2-12-28-24(20)23;1-2/h1-6,11-12,17,21-22,29H,7-10,13-16,18,26-27H2;1-2H3/b11-6-,19-17+;
InChIKeyHYLZHAVAHGJHEU-AEHIOADVSA-N
MW464.66 g/mol
LogP3.69
Rot. Bonds6

About [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane

[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane (PubChem CID 143382622) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane.

Molecular Properties

Compound Name[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane
PubChem CID143382622
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Name[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane
SMILESCC.N/C=C\C(=C/N)CN1CCC(C(=O)N2CCC(Nc3cccc4cccnc34)CC2)CC1
InChIInChI=1S/C25H34N6O.C2H6/c26-11-6-19(17-27)18-30-13-7-21(8-14-30)25(32)31-15-9-22(10-16-31)29-23-5-1-3-20-4-2-12-28-24(20)23;1-2/h1-6,11-12,17,21-22,29H,7-10,13-16,18,26-27H2;1-2H3/b11-6-,19-17+;
InChIKeyHYLZHAVAHGJHEU-AEHIOADVSA-N
XLogP3.69
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane with MolForge

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Launch Full Analysis

Related Compounds

1-(cyclobutanecarbonyl)-N-quinolin-8-ylpiperidine-4-carboxamide
CID 113008383
N-(1-ethylazepan-4-yl)quinolin-8-amine
CID 65073031
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane
CID 143382679
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[2-(1,2,4-oxadiazol-3-yl)phenoxy]piperidin-1-yl]methanone
CID 143382673
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 142820997
1-(3-methylbutanoyl)-N-quinolin-8-ylpiperidine-4-carboxamide
CID 113008357
4-acetamido-N-quinolin-8-ylpiperidine-1-carboxamide
CID 49468374
1-[1-[1-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperidin-4-yl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 89125310
4-(cyclohexanecarbonylamino)-N-quinolin-8-ylpiperidine-1-carboxamide
CID 127145528
N,N-dimethyl-2-[4-[(2-methyl-3-pyridinyl)amino]piperidin-1-yl]acetamide
CID 79042062
2-(pyrrolidine-1-carbonyl)-N-quinolin-8-ylcyclopropane-1-carboxamide
CID 109131957
1-propylsulfonyl-N-quinolin-8-ylpiperidine-4-carboxamide
CID 113008386

Frequently Asked Questions

What is the IUPAC name of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane?
The IUPAC name of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane (CID 143382622) is [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane.
What is the SMILES notation for [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane?
The canonical SMILES for [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane is CC.N/C=C\C(=C/N)CN1CCC(C(=O)N2CCC(Nc3cccc4cccnc34)CC2)CC1.
What is the InChIKey of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane?
The InChIKey is HYLZHAVAHGJHEU-AEHIOADVSA-N. The full InChI is InChI=1S/C25H34N6O.C2H6/c26-11-6-19(17-27)18-30-13-7-21(8-14-30)25(32)31-15-9-22(10-16-31)29-23-5-1-3-20-4-2-12-28-24(20)23;1-2/h1-6,11-12,17,21-22,29H,7-10,13-16,18,26-27H2;1-2H3/b11-6-,19-17+;.
What are the key properties of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane?
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane has a molecular weight of 464.66 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane is sourced from PubChem (CID 143382622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).