methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate

C22H30N2O4 — CID 54507168

IUPACmethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate
SMILESCOC(=O)CC(CCCCNC(=O)OC(C)(C)C)c1cnc2ccccc2c1
InChIInChI=1S/C22H30N2O4/c1-22(2,3)28-21(26)23-12-8-7-9-16(14-20(25)27-4)18-13-17-10-5-6-11-19(17)24-15-18/h5-6,10-11,13,15-16H,7-9,12,14H2,1-4H3,(H,23,26)
InChIKeyYGNJTYDSJAZAPR-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.58
Rot. Bonds8

About methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate

methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate (PubChem CID 54507168) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate.

Molecular Properties

Compound Namemethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate
PubChem CID54507168
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namemethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate
SMILESCOC(=O)CC(CCCCNC(=O)OC(C)(C)C)c1cnc2ccccc2c1
InChIInChI=1S/C22H30N2O4/c1-22(2,3)28-21(26)23-12-8-7-9-16(14-20(25)27-4)18-13-17-10-5-6-11-19(17)24-15-18/h5-6,10-11,13,15-16H,7-9,12,14H2,1-4H3,(H,23,26)
InChIKeyYGNJTYDSJAZAPR-UHFFFAOYSA-N
XLogP4.58
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate with MolForge

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
CID 59681968
tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
tert-butyl N-[2-(quinolin-3-ylmethyl)butyl]carbamate
CID 139378061
tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
CID 143584796
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
CID 159133812
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate
CID 57437795
tert-butyl N-[3-(quinolin-3-ylamino)cyclobutyl]carbamate
CID 103759434
ethyl (3S)-3-amino-3-quinolin-3-ylpropanoate
CID 34177500
1-quinolin-3-ylbutan-1-ol
CID 60924193

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate?
The IUPAC name of methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate (CID 54507168) is methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate.
What is the SMILES notation for methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate?
The canonical SMILES for methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate is COC(=O)CC(CCCCNC(=O)OC(C)(C)C)c1cnc2ccccc2c1.
What is the InChIKey of methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate?
The InChIKey is YGNJTYDSJAZAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-22(2,3)28-21(26)23-12-8-7-9-16(14-20(25)27-4)18-13-17-10-5-6-11-19(17)24-15-18/h5-6,10-11,13,15-16H,7-9,12,14H2,1-4H3,(H,23,26).
What are the key properties of methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate?
methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate has a molecular weight of 386.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylheptanoate is sourced from PubChem (CID 54507168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).