benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate

C23H29N3O3 — CID 15101668

IUPACbenzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H29N3O3/c24-20(22(27)26-16-8-12-19-11-4-5-14-21(19)26)13-6-7-15-25-23(28)29-17-18-9-2-1-3-10-18/h1-5,9-11,14,20H,6-8,12-13,15-17,24H2,(H,25,28)/t20-/m0/s1
InChIKeyJLUDRHIPKDDSJG-FQEVSTJZSA-N
MW395.50 g/mol
LogP3.39
Rot. Bonds8

About benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate

benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate (PubChem CID 15101668) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate
PubChem CID15101668
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namebenzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H29N3O3/c24-20(22(27)26-16-8-12-19-11-4-5-14-21(19)26)13-6-7-15-25-23(28)29-17-18-9-2-1-3-10-18/h1-5,9-11,14,20H,6-8,12-13,15-17,24H2,(H,25,28)/t20-/m0/s1
InChIKeyJLUDRHIPKDDSJG-FQEVSTJZSA-N
XLogP3.39
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate (CID 15101668) is benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate is N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate?
The InChIKey is JLUDRHIPKDDSJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O3/c24-20(22(27)26-16-8-12-19-11-4-5-14-21(19)26)13-6-7-15-25-23(28)29-17-18-9-2-1-3-10-18/h1-5,9-11,14,20H,6-8,12-13,15-17,24H2,(H,25,28)/t20-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate?
benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)-6-oxohexyl]carbamate is sourced from PubChem (CID 15101668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).