[5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid

C24H36N4O5 — CID 67075233

IUPAC[5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)C(C)N(Cc1cccc2cccnc12)C(=O)C(N)CCCCNC(=O)O
InChIInChI=1S/C24H36N4O5/c1-4-32-23(33-5-2)17(3)28(22(29)20(25)13-6-7-14-27-24(30)31)16-19-11-8-10-18-12-9-15-26-21(18)19/h8-12,15,17,20,23,27H,4-7,13-14,16,25H2,1-3H3,(H,30,31)
InChIKeyXZRCIZJIWSQDPR-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.12
Rot. Bonds14

About [5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid

[5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid (PubChem CID 67075233) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is [5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid
PubChem CID67075233
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Name[5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)C(C)N(Cc1cccc2cccnc12)C(=O)C(N)CCCCNC(=O)O
InChIInChI=1S/C24H36N4O5/c1-4-32-23(33-5-2)17(3)28(22(29)20(25)13-6-7-14-27-24(30)31)16-19-11-8-10-18-12-9-15-26-21(18)19/h8-12,15,17,20,23,27H,4-7,13-14,16,25H2,1-3H3,(H,30,31)
InChIKeyXZRCIZJIWSQDPR-UHFFFAOYSA-N
XLogP3.12
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.12
H-Bond Donors ≤ 53
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-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The IUPAC name of [5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid (CID 67075233) is [5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid is CCOC(OCC)C(C)N(Cc1cccc2cccnc12)C(=O)C(N)CCCCNC(=O)O.
What is the InChIKey of [5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The InChIKey is XZRCIZJIWSQDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-4-32-23(33-5-2)17(3)28(22(29)20(25)13-6-7-14-27-24(30)31)16-19-11-8-10-18-12-9-15-26-21(18)19/h8-12,15,17,20,23,27H,4-7,13-14,16,25H2,1-3H3,(H,30,31).
What are the key properties of [5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
[5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid has a molecular weight of 460.58 g/mol, XLogP of 3.12, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 67075233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).