[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid

C21H32N4O5Si — CID 69192302

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)OCC(CCCNC(=O)O)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H32N4O5Si/c1-21(2,3)31(4,5)30-14-15(9-8-12-22-20(26)27)24-19-16-10-6-7-11-17(16)23-13-18(19)25(28)29/h6-7,10-11,13,15,22H,8-9,12,14H2,1-5H3,(H,23,24)(H,26,27)
InChIKeyJRCJDODIFAFYAZ-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.99
Rot. Bonds10

About [5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid

[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid (PubChem CID 69192302) has the molecular formula C21H32N4O5Si and a molecular weight of 448.60 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid
PubChem CID69192302
Molecular FormulaC21H32N4O5Si
Molecular Weight448.60 g/mol
Exact Mass448.21
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)OCC(CCCNC(=O)O)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H32N4O5Si/c1-21(2,3)31(4,5)30-14-15(9-8-12-22-20(26)27)24-19-16-10-6-7-11-17(16)23-13-18(19)25(28)29/h6-7,10-11,13,15,22H,8-9,12,14H2,1-5H3,(H,23,24)(H,26,27)
InChIKeyJRCJDODIFAFYAZ-UHFFFAOYSA-N
XLogP4.99
TPSA126.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-aminoquinolin-4-yl)amino]-5-[tert-butyl(dimethyl)silyl]oxypentyl]carbamic acid
CID 69179366
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996
3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
CID 103964141
tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(3-nitroquinolin-4-yl)amino]propyl]carbamate
CID 87214854
4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol
CID 155389083
N-[(2R)-1-ethoxy-3-phenylpropan-2-yl]-3-nitroquinolin-4-amine
CID 155388594
(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
CID 168863395
2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381
N-(1-methoxy-3-methylbutan-2-yl)-3-nitroquinolin-4-amine
CID 103964097
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
N-(1-methoxypropyl)-3-nitroquinolin-4-amine
CID 67837777
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572

Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid (CID 69192302) is [5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid is CC(C)(C)[Si](C)(C)OCC(CCCNC(=O)O)Nc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid?
The InChIKey is JRCJDODIFAFYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5Si/c1-21(2,3)31(4,5)30-14-15(9-8-12-22-20(26)27)24-19-16-10-6-7-11-17(16)23-13-18(19)25(28)29/h6-7,10-11,13,15,22H,8-9,12,14H2,1-5H3,(H,23,24)(H,26,27).
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid?
[5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid has a molecular weight of 448.60 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-4-[(3-nitroquinolin-4-yl)amino]pentyl]carbamic acid is sourced from PubChem (CID 69192302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).