N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide

C33H38N4O2 — CID 59976393

About N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide

N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 59976393) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide
• PubChem CID: 59976393
• Molecular Formula: C33H38N4O2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.30
• IUPAC Name: N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide
• SMILES: CN(C)CC1Cc2ccccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCc2ccccc2)C1
• InChI: InChI=1S/C33H38N4O2/c1-36(2)22-25-19-26-14-6-9-17-31(26)37(23-25)33(39)30(20-27-21-34-29-16-8-7-15-28(27)29)35-32(38)18-10-13-24-11-4-3-5-12-24/h3-9,11-12,14-17,21,25,30,34H,10,13,18-20,22-23H2,1-2H3,(H,35,38)/t25?,30-/m1/s1
• InChIKey: CDUDBGYUDWFGBS-BRUPJXTFSA-N
• XLogP: 4.99
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide (CID 59976393) is N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide.

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

The canonical SMILES for N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide is CN(C)CC1Cc2ccccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCc2ccccc2)C1.

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

The InChIKey is CDUDBGYUDWFGBS-BRUPJXTFSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-36(2)22-25-19-26-14-6-9-17-31(26)37(23-25)33(39)30(20-27-21-34-29-16-8-7-15-28(27)29)35-32(38)18-10-13-24-11-4-3-5-12-24/h3-9,11-12,14-17,21,25,30,34H,10,13,18-20,22-23H2,1-2H3,(H,35,38)/t25?,30-/m1/s1.

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

N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 522.69 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 59976393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).