4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate

C37H50Cl4N6O5 — CID 157421868

IUPAC4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate
SMILESC.NCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.O.O=C(NCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1)OCc1ccccc1
InChIInChI=1S/C22H25Cl2N3O3.C14H19Cl2N3O.CH4.H2O/c23-18-13-25-14-19(24)21(18)27-11-8-17(9-12-27)20(28)7-4-10-26-22(29)30-15-16-5-2-1-3-6-16;15-11-8-18-9-12(16)14(11)19-6-3-10(4-7-19)13(20)2-1-5-17;;/h1-3,5-6,13-14,17H,4,7-12,15H2,(H,26,29);8-10H,1-7,17H2;1H4;1H2
InChIKeyAOEACWJFZOAFPG-UHFFFAOYSA-N
MW800.66 g/mol
LogP7.60
Rot. Bonds13

About 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate

4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate (PubChem CID 157421868) has the molecular formula C37H50Cl4N6O5 and a molecular weight of 800.66 g/mol. Its IUPAC name is 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate.

Molecular Properties

Compound Name4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate
PubChem CID157421868
Molecular FormulaC37H50Cl4N6O5
Molecular Weight800.66 g/mol
Exact Mass798.26
IUPAC Name4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate
SMILESC.NCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.O.O=C(NCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1)OCc1ccccc1
InChIInChI=1S/C22H25Cl2N3O3.C14H19Cl2N3O.CH4.H2O/c23-18-13-25-14-19(24)21(18)27-11-8-17(9-12-27)20(28)7-4-10-26-22(29)30-15-16-5-2-1-3-6-16;15-11-8-18-9-12(16)14(11)19-6-3-10(4-7-19)13(20)2-1-5-17;;/h1-3,5-6,13-14,17H,4,7-12,15H2,(H,26,29);8-10H,1-7,17H2;1H4;1H2
InChIKeyAOEACWJFZOAFPG-UHFFFAOYSA-N
XLogP7.60
TPSA162.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.66
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate with MolForge

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Related Compounds

benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine
CID 123773025
4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 161046088
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
phenylmethoxycarbonylamino 5-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]pentanoate
CID 174387508
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
CID 55822163
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate?
The IUPAC name of 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate (CID 157421868) is 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate.
What is the SMILES notation for 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate?
The canonical SMILES for 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate is C.NCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.O.O=C(NCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1)OCc1ccccc1.
What is the InChIKey of 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate?
The InChIKey is AOEACWJFZOAFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3.C14H19Cl2N3O.CH4.H2O/c23-18-13-25-14-19(24)21(18)27-11-8-17(9-12-27)20(28)7-4-10-26-22(29)30-15-16-5-2-1-3-6-16;15-11-8-18-9-12(16)14(11)19-6-3-10(4-7-19)13(20)2-1-5-17;;/h1-3,5-6,13-14,17H,4,7-12,15H2,(H,26,29);8-10H,1-7,17H2;1H4;1H2.
What are the key properties of 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate?
4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate has a molecular weight of 800.66 g/mol, XLogP of 7.60, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate is sourced from PubChem (CID 157421868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).