[1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid

C28H37N3O3 — CID 67198790

About [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid

[1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid (PubChem CID 67198790) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
• PubChem CID: 67198790
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
• SMILES: CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2C(N(C(=O)O)C(C)C)CC1C
• InChI: InChI=1S/C28H37N3O3/c1-19(2)30(28(33)34)27-16-20(3)31(21(4)32)26-13-12-24(17-25(26)27)23-10-8-22(9-11-23)18-29-14-6-5-7-15-29/h8-13,17,19-20,27H,5-7,14-16,18H2,1-4H3,(H,33,34)
• InChIKey: XWMFZEHJJWRQMK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

The IUPAC name of [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid (CID 67198790) is [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

The canonical SMILES for [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid is CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2C(N(C(=O)O)C(C)C)CC1C.

What is the InChIKey of [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

The InChIKey is XWMFZEHJJWRQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-19(2)30(28(33)34)27-16-20(3)31(21(4)32)26-13-12-24(17-25(26)27)23-10-8-22(9-11-23)18-29-14-6-5-7-15-29/h8-13,17,19-20,27H,5-7,14-16,18H2,1-4H3,(H,33,34).

What are the key properties of [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?

[1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid has a molecular weight of 463.62 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 67198790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).