benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate

C40H42N6O4 — CID 18333001

About benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate

benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate (PubChem CID 18333001) has the molecular formula C40H42N6O4 and a molecular weight of 670.81 g/mol. Its IUPAC name is benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate
• PubChem CID: 18333001
• Molecular Formula: C40H42N6O4
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.33
• IUPAC Name: benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate
• SMILES: O=C(NCC1Cc2ccccc2N(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)N2CCN(c3ccccc3)CC2)C1)OCc1ccccc1
• InChI: InChI=1S/C40H42N6O4/c47-38(46-27-30(23-31-13-7-10-18-37(31)46)25-42-40(49)50-28-29-11-3-1-4-12-29)36(24-32-26-41-35-17-9-8-16-34(32)35)43-39(48)45-21-19-44(20-22-45)33-14-5-2-6-15-33/h1-18,26,30,36,41H,19-25,27-28H2,(H,42,49)(H,43,48)
• InChIKey: HJTXGKDXSLFTRK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate (CID 18333001) is benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate is O=C(NCC1Cc2ccccc2N(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)N2CCN(c3ccccc3)CC2)C1)OCc1ccccc1.

What is the InChIKey of benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate?

The InChIKey is HJTXGKDXSLFTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O4/c47-38(46-27-30(23-31-13-7-10-18-37(31)46)25-42-40(49)50-28-29-11-3-1-4-12-29)36(24-32-26-41-35-17-9-8-16-34(32)35)43-39(48)45-21-19-44(20-22-45)33-14-5-2-6-15-33/h1-18,26,30,36,41H,19-25,27-28H2,(H,42,49)(H,43,48).

What are the key properties of benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate?

benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate has a molecular weight of 670.81 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[1-[3-(1H-indol-3-yl)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 18333001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).