2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate

C25H34N4O5 — CID 67363432

IUPAC2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
SMILESNCCCCC(N)C(=O)O.O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O3.C6H14N2O2/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;7-4-2-1-3-5(8)6(9)10/h1-4,9,11-14,20H,5-8,10H2;5H,1-4,7-8H2,(H,9,10)/t11?,12-,13+,14?;
InChIKeyLHKHLYHHYRDEBB-ZPQKBBRKSA-N
MW470.57 g/mol
LogP2.05
Rot. Bonds7

About 2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate

2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate (PubChem CID 67363432) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
PubChem CID67363432
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
SMILESNCCCCC(N)C(=O)O.O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O3.C6H14N2O2/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;7-4-2-1-3-5(8)6(9)10/h1-4,9,11-14,20H,5-8,10H2;5H,1-4,7-8H2,(H,9,10)/t11?,12-,13+,14?;
InChIKeyLHKHLYHHYRDEBB-ZPQKBBRKSA-N
XLogP2.05
TPSA151.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 25173178
[(3S,7R,10R)-10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
CID 91617591
[(5S)-10-oxo-12-azatricyclo[7.3.0.03,12]dodecan-5-yl] 1H-indole-3-carboxylate
CID 70314846
[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 89080474
(10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl) quinoline-4-carboxylate;hydrochloride
CID 70044127
methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 57330916
2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione
CID 141271750
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 164512876
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-deuterio-1H-indole-3-carboxylate
CID 89080439
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
1-azatricyclo[3.3.1.13,7]decan-4-yl 1H-indole-3-carboxylate
CID 25050290
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate?
The IUPAC name of 2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate (CID 67363432) is 2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for 2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate?
The canonical SMILES for 2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate is NCCCCC(N)C(=O)O.O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12.
What is the InChIKey of 2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate?
The InChIKey is LHKHLYHHYRDEBB-ZPQKBBRKSA-N. The full InChI is InChI=1S/C19H20N2O3.C6H14N2O2/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;7-4-2-1-3-5(8)6(9)10/h1-4,9,11-14,20H,5-8,10H2;5H,1-4,7-8H2,(H,9,10)/t11?,12-,13+,14?;.
What are the key properties of 2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate?
2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 67363432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).