[5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid

C24H36N4O5 — CID 67075231

IUPAC[5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(N)CCCCNC(=O)O)c1cccc2cccnc12
InChIInChI=1S/C24H36N4O5/c1-4-32-23(33-5-2)16(3)20(18-12-8-10-17-11-9-15-26-21(17)18)28-22(29)19(25)13-6-7-14-27-24(30)31/h8-12,15-16,19-20,23,27H,4-7,13-14,25H2,1-3H3,(H,28,29)(H,30,31)/t16-,19?,20-/m0/s1
InChIKeyZFWZYBJDHJSWDI-LIXNJBPUSA-N
MW460.58 g/mol
LogP3.19
Rot. Bonds14

About [5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid

[5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid (PubChem CID 67075231) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is [5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid
PubChem CID67075231
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Name[5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(N)CCCCNC(=O)O)c1cccc2cccnc12
InChIInChI=1S/C24H36N4O5/c1-4-32-23(33-5-2)16(3)20(18-12-8-10-17-11-9-15-26-21(17)18)28-22(29)19(25)13-6-7-14-27-24(30)31/h8-12,15-16,19-20,23,27H,4-7,13-14,25H2,1-3H3,(H,28,29)(H,30,31)/t16-,19?,20-/m0/s1
InChIKeyZFWZYBJDHJSWDI-LIXNJBPUSA-N
XLogP3.19
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid?
The IUPAC name of [5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid (CID 67075231) is [5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid is CCOC(OCC)[C@@H](C)[C@H](NC(=O)C(N)CCCCNC(=O)O)c1cccc2cccnc12.
What is the InChIKey of [5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid?
The InChIKey is ZFWZYBJDHJSWDI-LIXNJBPUSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-4-32-23(33-5-2)16(3)20(18-12-8-10-17-11-9-15-26-21(17)18)28-22(29)19(25)13-6-7-14-27-24(30)31/h8-12,15-16,19-20,23,27H,4-7,13-14,25H2,1-3H3,(H,28,29)(H,30,31)/t16-,19?,20-/m0/s1.
What are the key properties of [5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid?
[5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 460.58 g/mol, XLogP of 3.19, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-6-[[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 67075231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).