3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid

C20H24N4O5 — CID 71736903

IUPAC3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc2cc(NC(=O)NC3CCCCC3)ccc2c1O
InChIInChI=1S/C20H24N4O5/c25-16(26)8-9-21-19(28)17-18(27)15-7-6-14(10-12(15)11-22-17)24-20(29)23-13-4-2-1-3-5-13/h6-7,10-11,13,27H,1-5,8-9H2,(H,21,28)(H,25,26)(H2,23,24,29)
InChIKeyFLJUQTWIVUYHJE-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.60
Rot. Bonds6

About 3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid

3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 71736903) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID71736903
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc2cc(NC(=O)NC3CCCCC3)ccc2c1O
InChIInChI=1S/C20H24N4O5/c25-16(26)8-9-21-19(28)17-18(27)15-7-6-14(10-12(15)11-22-17)24-20(29)23-13-4-2-1-3-5-13/h6-7,10-11,13,27H,1-5,8-9H2,(H,21,28)(H,25,26)(H2,23,24,29)
InChIKeyFLJUQTWIVUYHJE-UHFFFAOYSA-N
XLogP2.60
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid (CID 71736903) is 3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ncc2cc(NC(=O)NC3CCCCC3)ccc2c1O.
What is the InChIKey of 3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is FLJUQTWIVUYHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c25-16(26)8-9-21-19(28)17-18(27)15-7-6-14(10-12(15)11-22-17)24-20(29)23-13-4-2-1-3-5-13/h6-7,10-11,13,27H,1-5,8-9H2,(H,21,28)(H,25,26)(H2,23,24,29).
What are the key properties of 3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid?
3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 400.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(cyclohexylcarbamoylamino)-4-hydroxyisoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71736903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).