4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid

C80H115Br2ClN12O10 — CID 157339812

IUPAC4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid
SMILESC.C.COC(=O)CC(CCC1CCN(C(=O)CCCBr)CC1)c1cccnc1.COC(=O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1cccnc1.Nc1ccccn1.O=C(Cl)CCCBr.O=C(O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1cccnc1
InChIInChI=1S/C25H34N4O3.C24H32N4O3.C20H29BrN2O3.C5H6N2.C4H6BrClO.2CH4/c1-32-25(31)18-21(22-6-4-13-26-19-22)10-9-20-11-16-29(17-12-20)24(30)8-5-15-28-23-7-2-3-14-27-23;29-23(7-4-14-27-22-6-1-2-13-26-22)28-15-10-19(11-16-28)8-9-20(17-24(30)31)21-5-3-12-25-18-21;1-26-20(25)14-17(18-4-3-11-22-15-18)7-6-16-8-12-23(13-9-16)19(24)5-2-10-21;6-5-3-1-2-4-7-5;5-3-1-2-4(6)7;;/h2-4,6-7,13-14,19-21H,5,8-12,15-18H2,1H3,(H,27,28);1-3,5-6,12-13,18-20H,4,7-11,14-17H2,(H,26,27)(H,30,31);3-4,11,15-17H,2,5-10,12-14H2,1H3;1-4H,(H2,6,7);1-3H2;2*1H4
InChIKeyBGGPCTYGULCCED-UHFFFAOYSA-N
MW1600.13 g/mol
LogP15.77
Rot. Bonds34

About 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid

4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid (PubChem CID 157339812) has the molecular formula C80H115Br2ClN12O10 and a molecular weight of 1600.13 g/mol. Its IUPAC name is 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid.

Molecular Properties

Compound Name4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid
PubChem CID157339812
Molecular FormulaC80H115Br2ClN12O10
Molecular Weight1600.13 g/mol
Exact Mass1596.69
IUPAC Name4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid
SMILESC.C.COC(=O)CC(CCC1CCN(C(=O)CCCBr)CC1)c1cccnc1.COC(=O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1cccnc1.Nc1ccccn1.O=C(Cl)CCCBr.O=C(O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1cccnc1
InChIInChI=1S/C25H34N4O3.C24H32N4O3.C20H29BrN2O3.C5H6N2.C4H6BrClO.2CH4/c1-32-25(31)18-21(22-6-4-13-26-19-22)10-9-20-11-16-29(17-12-20)24(30)8-5-15-28-23-7-2-3-14-27-23;29-23(7-4-14-27-22-6-1-2-13-26-22)28-15-10-19(11-16-28)8-9-20(17-24(30)31)21-5-3-12-25-18-21;1-26-20(25)14-17(18-4-3-11-22-15-18)7-6-16-8-12-23(13-9-16)19(24)5-2-10-21;6-5-3-1-2-4-7-5;5-3-1-2-4(6)7;;/h2-4,6-7,13-14,19-21H,5,8-12,15-18H2,1H3,(H,27,28);1-3,5-6,12-13,18-20H,4,7-11,14-17H2,(H,26,27)(H,30,31);3-4,11,15-17H,2,5-10,12-14H2,1H3;1-4H,(H2,6,7);1-3H2;2*1H4
InChIKeyBGGPCTYGULCCED-UHFFFAOYSA-N
XLogP15.77
TPSA295.32 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.13
LogP ≤ 515.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid?
The IUPAC name of 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid (CID 157339812) is 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid.
What is the SMILES notation for 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid?
The canonical SMILES for 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid is C.C.COC(=O)CC(CCC1CCN(C(=O)CCCBr)CC1)c1cccnc1.COC(=O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1cccnc1.Nc1ccccn1.O=C(Cl)CCCBr.O=C(O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1cccnc1.
What is the InChIKey of 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid?
The InChIKey is BGGPCTYGULCCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.C24H32N4O3.C20H29BrN2O3.C5H6N2.C4H6BrClO.2CH4/c1-32-25(31)18-21(22-6-4-13-26-19-22)10-9-20-11-16-29(17-12-20)24(30)8-5-15-28-23-7-2-3-14-27-23;29-23(7-4-14-27-22-6-1-2-13-26-22)28-15-10-19(11-16-28)8-9-20(17-24(30)31)21-5-3-12-25-18-21;1-26-20(25)14-17(18-4-3-11-22-15-18)7-6-16-8-12-23(13-9-16)19(24)5-2-10-21;6-5-3-1-2-4-7-5;5-3-1-2-4(6)7;;/h2-4,6-7,13-14,19-21H,5,8-12,15-18H2,1H3,(H,27,28);1-3,5-6,12-13,18-20H,4,7-11,14-17H2,(H,26,27)(H,30,31);3-4,11,15-17H,2,5-10,12-14H2,1H3;1-4H,(H2,6,7);1-3H2;2*1H4.
What are the key properties of 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid?
4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid has a molecular weight of 1600.13 g/mol, XLogP of 15.77, 34 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutanoyl chloride;methane;methyl 5-[1-(4-bromobutanoyl)piperidin-4-yl]-3-pyridin-3-ylpentanoate;methyl 3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoate;pyridin-2-amine;3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid is sourced from PubChem (CID 157339812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).