[3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide

C42H38Cl4N6O4S — CID 159749926

IUPAC[3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1.O=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C23H22ClN3O3.C19H16Cl3N3OS/c1-15(28)30-20-4-2-3-17(14-20)23(29)26-19-8-11-27(12-9-19)22-21-6-5-18(24)13-16(21)7-10-25-22;20-12-1-2-14-11(9-12)3-6-23-18(14)25-7-4-13(5-8-25)24-19(26)15-10-16(21)27-17(15)22/h2-7,10,13-14,19H,8-9,11-12H2,1H3,(H,26,29);1-3,6,9-10,13H,4-5,7-8H2,(H,24,26)
InChIKeyNDNIKLFZXQJKFM-UHFFFAOYSA-N
MW864.68 g/mol
LogP9.87
Rot. Bonds7

About [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide

[3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide (PubChem CID 159749926) has the molecular formula C42H38Cl4N6O4S and a molecular weight of 864.68 g/mol. Its IUPAC name is [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name[3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide
PubChem CID159749926
Molecular FormulaC42H38Cl4N6O4S
Molecular Weight864.68 g/mol
Exact Mass862.14
IUPAC Name[3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1.O=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C23H22ClN3O3.C19H16Cl3N3OS/c1-15(28)30-20-4-2-3-17(14-20)23(29)26-19-8-11-27(12-9-19)22-21-6-5-18(24)13-16(21)7-10-25-22;20-12-1-2-14-11(9-12)3-6-23-18(14)25-7-4-13(5-8-25)24-19(26)15-10-16(21)27-17(15)22/h2-7,10,13-14,19H,8-9,11-12H2,1H3,(H,26,29);1-3,6,9-10,13H,4-5,7-8H2,(H,24,26)
InChIKeyNDNIKLFZXQJKFM-UHFFFAOYSA-N
XLogP9.87
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.68
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide (CID 159749926) is [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide is CC(=O)Oc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1.O=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1cc(Cl)sc1Cl.
What is the InChIKey of [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide?
The InChIKey is NDNIKLFZXQJKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3.C19H16Cl3N3OS/c1-15(28)30-20-4-2-3-17(14-20)23(29)26-19-8-11-27(12-9-19)22-21-6-5-18(24)13-16(21)7-10-25-22;20-12-1-2-14-11(9-12)3-6-23-18(14)25-7-4-13(5-8-25)24-19(26)15-10-16(21)27-17(15)22/h2-7,10,13-14,19H,8-9,11-12H2,1H3,(H,26,29);1-3,6,9-10,13H,4-5,7-8H2,(H,24,26).
What are the key properties of [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide?
[3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide has a molecular weight of 864.68 g/mol, XLogP of 9.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]carbamoyl]phenyl] acetate;2,5-dichloro-N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 159749926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).