3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid

C23H27N3O5 — CID 123395255

IUPAC3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1nc(C2C=N2)c2cc(OC3CCCCC3)ccc2c1O)C(=O)O
InChIInChI=1S/C23H27N3O5/c1-23(2,22(29)30)12-25-21(28)19-20(27)15-9-8-14(31-13-6-4-3-5-7-13)10-16(15)18(26-19)17-11-24-17/h8-11,13,17,27H,3-7,12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyVYDQLIRHTVAGAH-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.62
Rot. Bonds7

About 3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid

3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 123395255) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID123395255
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1nc(C2C=N2)c2cc(OC3CCCCC3)ccc2c1O)C(=O)O
InChIInChI=1S/C23H27N3O5/c1-23(2,22(29)30)12-25-21(28)19-20(27)15-9-8-14(31-13-6-4-3-5-7-13)10-16(15)18(26-19)17-11-24-17/h8-11,13,17,27H,3-7,12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyVYDQLIRHTVAGAH-UHFFFAOYSA-N
XLogP3.62
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 123395255) is 3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1nc(C2C=N2)c2cc(OC3CCCCC3)ccc2c1O)C(=O)O.
What is the InChIKey of 3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is VYDQLIRHTVAGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-23(2,22(29)30)12-25-21(28)19-20(27)15-9-8-14(31-13-6-4-3-5-7-13)10-16(15)18(26-19)17-11-24-17/h8-11,13,17,27H,3-7,12H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 425.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2H-azirin-2-yl)-7-cyclohexyloxy-4-hydroxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 123395255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).