N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide

C46H48N6O2 — CID 18332983

About N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide

N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide (PubChem CID 18332983) has the molecular formula C46H48N6O2 and a molecular weight of 716.93 g/mol. Its IUPAC name is N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
• PubChem CID: 18332983
• Molecular Formula: C46H48N6O2
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.38
• IUPAC Name: N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
• SMILES: O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CC(CN(Cc2ccccc2)Cc2ccccc2)Cc2ccccc21)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C46H48N6O2/c53-45(43(29-39-30-47-42-22-12-11-21-41(39)42)48-46(54)51-26-24-50(25-27-51)40-19-8-3-9-20-40)52-34-37(28-38-18-10-13-23-44(38)52)33-49(31-35-14-4-1-5-15-35)32-36-16-6-2-7-17-36/h1-23,30,37,43,47H,24-29,31-34H2,(H,48,54)
• InChIKey: TWGFXJIUEHXFTQ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?

The IUPAC name of N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide (CID 18332983) is N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide.

What is the SMILES notation for N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?

The canonical SMILES for N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CC(CN(Cc2ccccc2)Cc2ccccc2)Cc2ccccc21)N1CCN(c2ccccc2)CC1.

What is the InChIKey of N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?

The InChIKey is TWGFXJIUEHXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6O2/c53-45(43(29-39-30-47-42-22-12-11-21-41(39)42)48-46(54)51-26-24-50(25-27-51)40-19-8-3-9-20-40)52-34-37(28-38-18-10-13-23-44(38)52)33-49(31-35-14-4-1-5-15-35)32-36-16-6-2-7-17-36/h1-23,30,37,43,47H,24-29,31-34H2,(H,48,54).

What are the key properties of N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide?

N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 716.93 g/mol, XLogP of 7.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[(dibenzylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 18332983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).