propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride

C29H41ClN4O3 — CID 52935667

About propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride

propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride (PubChem CID 52935667) has the molecular formula C29H41ClN4O3 and a molecular weight of 529.13 g/mol. Its IUPAC name is propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
• PubChem CID: 52935667
• Molecular Formula: C29H41ClN4O3
• Molecular Weight: 529.13 g/mol
• Exact Mass: 528.29
• IUPAC Name: propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
• SMILES: CC(=O)N1c2ccc(-c3ccc(CNCCN4CCCC4)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.Cl
• InChI: InChI=1S/C29H40N4O3.ClH/c1-20(2)36-29(35)31-27-17-21(3)33(22(4)34)28-12-11-25(18-26(27)28)24-9-7-23(8-10-24)19-30-13-16-32-14-5-6-15-32;/h7-12,18,20-21,27,30H,5-6,13-17,19H2,1-4H3,(H,31,35);1H/t21-,27+;/m0./s1
• InChIKey: GHLIUZCOPBTXRA-BFSXKHHNSA-N
• XLogP: 5.28
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.13
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride?

The IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride (CID 52935667) is propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride.

What is the SMILES notation for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride?

The canonical SMILES for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride is CC(=O)N1c2ccc(-c3ccc(CNCCN4CCCC4)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.Cl.

What is the InChIKey of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride?

The InChIKey is GHLIUZCOPBTXRA-BFSXKHHNSA-N. The full InChI is InChI=1S/C29H40N4O3.ClH/c1-20(2)36-29(35)31-27-17-21(3)33(22(4)34)28-12-11-25(18-26(27)28)24-9-7-23(8-10-24)19-30-13-16-32-14-5-6-15-32;/h7-12,18,20-21,27,30H,5-6,13-17,19H2,1-4H3,(H,31,35);1H/t21-,27+;/m0./s1.

What are the key properties of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride?

propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride has a molecular weight of 529.13 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride is sourced from PubChem (CID 52935667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).