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

C27H36N4O3 — CID 52933389

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

propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 52933389) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
• PubChem CID: 52933389
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
• SMILES: CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)nc3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C
• InChI: InChI=1S/C27H36N4O3/c1-18(2)34-27(33)29-25-14-19(3)31(20(4)32)26-11-9-21(15-24(25)26)22-8-10-23(28-16-22)17-30-12-6-5-7-13-30/h8-11,15-16,18-19,25H,5-7,12-14,17H2,1-4H3,(H,29,33)/t19-,25+/m1/s1
• InChIKey: OYLVORZVKHVDHS-CLOONOSVSA-N
• XLogP: 5.06
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 52933389) is propan-2-yl N-[(2R,4S)-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 propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)nc3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.

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

The InChIKey is OYLVORZVKHVDHS-CLOONOSVSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-18(2)34-27(33)29-25-14-19(3)31(20(4)32)26-11-9-21(15-24(25)26)22-8-10-23(28-16-22)17-30-12-6-5-7-13-30/h8-11,15-16,18-19,25H,5-7,12-14,17H2,1-4H3,(H,29,33)/t19-,25+/m1/s1.

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

propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 52933389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).