pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

C29H40N4O3 — CID 123529211

About pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 123529211) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

• Compound Name: pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
• PubChem CID: 123529211
• Molecular Formula: C29H40N4O3
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.31
• IUPAC Name: pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
• SMILES: CCC(CC)OC(=O)NC1CC(C)N(C(C)=O)c2ccc(-c3ccc(CN4CCCCC4)nc3)cc21
• InChI: InChI=1S/C29H40N4O3/c1-5-25(6-2)36-29(35)31-27-16-20(3)33(21(4)34)28-13-11-22(17-26(27)28)23-10-12-24(30-18-23)19-32-14-8-7-9-15-32/h10-13,17-18,20,25,27H,5-9,14-16,19H2,1-4H3,(H,31,35)
• InChIKey: XZCHGRIAMHTIIE-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The IUPAC name of pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 123529211) is pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

What is the SMILES notation for pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The canonical SMILES for pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is CCC(CC)OC(=O)NC1CC(C)N(C(C)=O)c2ccc(-c3ccc(CN4CCCCC4)nc3)cc21.

What is the InChIKey of pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The InChIKey is XZCHGRIAMHTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-5-25(6-2)36-29(35)31-27-16-20(3)33(21(4)34)28-13-11-22(17-26(27)28)23-10-12-24(30-18-23)19-32-14-8-7-9-15-32/h10-13,17-18,20,25,27H,5-9,14-16,19H2,1-4H3,(H,31,35).

What are the key properties of pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 492.66 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl N-[1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 123529211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).