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

C20H29ClN6O3 — CID 52934099

IUPACpropan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
SMILESCC(=O)N1c2ccc(-c3cn(CCN)nn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.Cl
InChIInChI=1S/C20H28N6O3.ClH/c1-12(2)29-20(28)22-17-9-13(3)26(14(4)27)19-6-5-15(10-16(17)19)18-11-25(8-7-21)24-23-18;/h5-6,10-13,17H,7-9,21H2,1-4H3,(H,22,28);1H/t13-,17+;/m0./s1
InChIKeyIAUKOMIGJJJCHT-OZIFAFRSSA-N
MW436.94 g/mol
LogP2.65
Rot. Bonds5

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

propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride (PubChem CID 52934099) has the molecular formula C20H29ClN6O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
PubChem CID52934099
Molecular FormulaC20H29ClN6O3
Molecular Weight436.94 g/mol
Exact Mass436.20
IUPAC Namepropan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
SMILESCC(=O)N1c2ccc(-c3cn(CCN)nn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.Cl
InChIInChI=1S/C20H28N6O3.ClH/c1-12(2)29-20(28)22-17-9-13(3)26(14(4)27)19-6-5-15(10-16(17)19)18-11-25(8-7-21)24-23-18;/h5-6,10-13,17H,7-9,21H2,1-4H3,(H,22,28);1H/t13-,17+;/m0./s1
InChIKeyIAUKOMIGJJJCHT-OZIFAFRSSA-N
XLogP2.65
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride?
The IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride (CID 52934099) is propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride.
What is the SMILES notation for propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride?
The canonical SMILES for propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride is CC(=O)N1c2ccc(-c3cn(CCN)nn3)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-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride?
The InChIKey is IAUKOMIGJJJCHT-OZIFAFRSSA-N. The full InChI is InChI=1S/C20H28N6O3.ClH/c1-12(2)29-20(28)22-17-9-13(3)26(14(4)27)19-6-5-15(10-16(17)19)18-11-25(8-7-21)24-23-18;/h5-6,10-13,17H,7-9,21H2,1-4H3,(H,22,28);1H/t13-,17+;/m0./s1.
What are the key properties of propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride?
propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride has a molecular weight of 436.94 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride is sourced from PubChem (CID 52934099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).