(E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C36H37ClN4O6 — CID 158519126

About (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 158519126) has the molecular formula C36H37ClN4O6 and a molecular weight of 657.17 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 158519126
• Molecular Formula: C36H37ClN4O6
• Molecular Weight: 657.17 g/mol
• Exact Mass: 656.24
• IUPAC Name: (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2cccc3cc[nH]c23)CC1)[C@H]1Cc2ccccc2CN1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C32H33ClN4O2.C4H4O4/c33-26-10-8-21(9-11-26)18-29(36-31(38)28-19-24-4-1-2-5-25(24)20-35-28)32(39)37-16-13-22(14-17-37)27-7-3-6-23-12-15-34-30(23)27;5-3(6)1-2-4(7)8/h1-12,15,22,28-29,34-35H,13-14,16-20H2,(H,36,38);1-2H,(H,5,6)(H,7,8)/b;2-1+/t28-,29-;/m1./s1
• InChIKey: PECCVUZCCXRVKT-JBRORSOMSA-N
• XLogP: 4.68
• TPSA: 151.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.17
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 158519126) is (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2cccc3cc[nH]c23)CC1)[C@H]1Cc2ccccc2CN1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is PECCVUZCCXRVKT-JBRORSOMSA-N. The full InChI is InChI=1S/C32H33ClN4O2.C4H4O4/c33-26-10-8-21(9-11-26)18-29(36-31(38)28-19-24-4-1-2-5-25(24)20-35-28)32(39)37-16-13-22(14-17-37)27-7-3-6-23-12-15-34-30(23)27;5-3(6)1-2-4(7)8/h1-12,15,22,28-29,34-35H,13-14,16-20H2,(H,36,38);1-2H,(H,5,6)(H,7,8)/b;2-1+/t28-,29-;/m1./s1.

What are the key properties of (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 657.17 g/mol, XLogP of 4.68, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(1H-indol-7-yl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 158519126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).