tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate

C25H29N3O3 — CID 57310082

IUPACtert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)CCCCc1ccccc1)c1cc2ccccc2nc1N
InChIInChI=1S/C25H29N3O3/c1-25(2,3)31-24(30)28(21-17-19-14-8-9-15-20(19)27-23(21)26)22(29)16-10-7-13-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15,17H,7,10,13,16H2,1-3H3,(H2,26,27)
InChIKeyZGVKVLCECCRDME-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.50
Rot. Bonds6

About tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate

tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate (PubChem CID 57310082) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate
PubChem CID57310082
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nametert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)CCCCc1ccccc1)c1cc2ccccc2nc1N
InChIInChI=1S/C25H29N3O3/c1-25(2,3)31-24(30)28(21-17-19-14-8-9-15-20(19)27-23(21)26)22(29)16-10-7-13-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15,17H,7,10,13,16H2,1-3H3,(H2,26,27)
InChIKeyZGVKVLCECCRDME-UHFFFAOYSA-N
XLogP5.50
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate?
The IUPAC name of tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate (CID 57310082) is tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate?
The canonical SMILES for tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate is CC(C)(C)OC(=O)N(C(=O)CCCCc1ccccc1)c1cc2ccccc2nc1N.
What is the InChIKey of tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate?
The InChIKey is ZGVKVLCECCRDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-25(2,3)31-24(30)28(21-17-19-14-8-9-15-20(19)27-23(21)26)22(29)16-10-7-13-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15,17H,7,10,13,16H2,1-3H3,(H2,26,27).
What are the key properties of tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate?
tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate has a molecular weight of 419.53 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate is sourced from PubChem (CID 57310082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).