2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid

C19H18IN3O5 — CID 68847232

IUPAC2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid
SMILESN#Cc1nc(C(=O)NCC(=O)O)c(O)c2c(I)c(OC3CCCCC3)ccc12
InChIInChI=1S/C19H18IN3O5/c20-16-13(28-10-4-2-1-3-5-10)7-6-11-12(8-21)23-17(18(26)15(11)16)19(27)22-9-14(24)25/h6-7,10,26H,1-5,9H2,(H,22,27)(H,24,25)
InChIKeyVDPSKUNYECBYJK-UHFFFAOYSA-N
MW495.27 g/mol
LogP2.94
Rot. Bonds5

About 2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid

2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 68847232) has the molecular formula C19H18IN3O5 and a molecular weight of 495.27 g/mol. Its IUPAC name is 2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID68847232
Molecular FormulaC19H18IN3O5
Molecular Weight495.27 g/mol
Exact Mass495.03
IUPAC Name2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid
SMILESN#Cc1nc(C(=O)NCC(=O)O)c(O)c2c(I)c(OC3CCCCC3)ccc12
InChIInChI=1S/C19H18IN3O5/c20-16-13(28-10-4-2-1-3-5-10)7-6-11-12(8-21)23-17(18(26)15(11)16)19(27)22-9-14(24)25/h6-7,10,26H,1-5,9H2,(H,22,27)(H,24,25)
InChIKeyVDPSKUNYECBYJK-UHFFFAOYSA-N
XLogP2.94
TPSA132.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.27
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid (CID 68847232) is 2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid is N#Cc1nc(C(=O)NCC(=O)O)c(O)c2c(I)c(OC3CCCCC3)ccc12.
What is the InChIKey of 2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is VDPSKUNYECBYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O5/c20-16-13(28-10-4-2-1-3-5-10)7-6-11-12(8-21)23-17(18(26)15(11)16)19(27)22-9-14(24)25/h6-7,10,26H,1-5,9H2,(H,22,27)(H,24,25).
What are the key properties of 2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid?
2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 495.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 68847232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).