benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate

C22H24N4O3 — CID 57387046

IUPACbenzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESN#CCNC(=O)[C@H](CN1CCCc2ccccc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H24N4O3/c23-12-13-24-21(27)19(25-22(28)29-16-17-7-2-1-3-8-17)15-26-14-6-10-18-9-4-5-11-20(18)26/h1-5,7-9,11,19H,6,10,13-16H2,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyGAGOUFAWMDKTFO-IBGZPJMESA-N
MW392.46 g/mol
LogP2.37
Rot. Bonds7

About benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 57387046) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID57387046
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namebenzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESN#CCNC(=O)[C@H](CN1CCCc2ccccc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H24N4O3/c23-12-13-24-21(27)19(25-22(28)29-16-17-7-2-1-3-8-17)15-26-14-6-10-18-9-4-5-11-20(18)26/h1-5,7-9,11,19H,6,10,13-16H2,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyGAGOUFAWMDKTFO-IBGZPJMESA-N
XLogP2.37
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate (CID 57387046) is benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate is N#CCNC(=O)[C@H](CN1CCCc2ccccc21)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is GAGOUFAWMDKTFO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O3/c23-12-13-24-21(27)19(25-22(28)29-16-17-7-2-1-3-8-17)15-26-14-6-10-18-9-4-5-11-20(18)26/h1-5,7-9,11,19H,6,10,13-16H2,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57387046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).