formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

About formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 159192880) has the molecular formula C24H36N6O5 and a molecular weight of 488.59 g/mol. Its IUPAC name is formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Name	formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID	159192880
Molecular Formula	C24H36N6O5
Molecular Weight	488.59 g/mol
Exact Mass	488.27
IUPAC Name	formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILES	CC(=O)N1c2ccc(-c3cn(CCCN(C)C)nn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.O=CO
InChI	InChI=1S/C23H34N6O3.CH2O2/c1-15(2)32-23(31)24-20-12-16(3)29(17(4)30)22-9-8-18(13-19(20)22)21-14-28(26-25-21)11-7-10-27(5)6;2-1-3/h8-9,13-16,20H,7,10-12H2,1-6H3,(H,24,31);1H,(H,2,3)/t16-,20+;/m0./s1
InChIKey	KOHRQKBSGMSODP-VASSOYJASA-N
XLogP	2.92
TPSA	129.89 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The IUPAC name of formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 159192880) is formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

What is the SMILES notation for formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The canonical SMILES for formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3cn(CCCN(C)C)nn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.O=CO.

What is the InChIKey of formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The InChIKey is KOHRQKBSGMSODP-VASSOYJASA-N. The full InChI is InChI=1S/C23H34N6O3.CH2O2/c1-15(2)32-23(31)24-20-12-16(3)29(17(4)30)22-9-8-18(13-19(20)22)21-14-28(26-25-21)11-7-10-27(5)6;2-1-3/h8-9,13-16,20H,7,10-12H2,1-6H3,(H,24,31);1H,(H,2,3)/t16-,20+;/m0./s1.

What are the key properties of formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 488.59 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 159192880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).