2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid

C29H30N4O8 — CID 122668638

IUPAC2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)ON1CCC(CC(=O)O)(NC(=O)c2nc(C#N)c3cc(Oc4ccccc4)ccc3c2O)CC1
InChIInChI=1S/C29H30N4O8/c1-28(2,3)40-27(38)41-33-13-11-29(12-14-33,16-23(34)35)32-26(37)24-25(36)20-10-9-19(15-21(20)22(17-30)31-24)39-18-7-5-4-6-8-18/h4-10,15,36H,11-14,16H2,1-3H3,(H,32,37)(H,34,35)
InChIKeyJWYYIXKIEHAGFQ-UHFFFAOYSA-N
MW562.58 g/mol
LogP4.51
Rot. Bonds7

About 2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid

2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid (PubChem CID 122668638) has the molecular formula C29H30N4O8 and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid
PubChem CID122668638
Molecular FormulaC29H30N4O8
Molecular Weight562.58 g/mol
Exact Mass562.21
IUPAC Name2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)ON1CCC(CC(=O)O)(NC(=O)c2nc(C#N)c3cc(Oc4ccccc4)ccc3c2O)CC1
InChIInChI=1S/C29H30N4O8/c1-28(2,3)40-27(38)41-33-13-11-29(12-14-33,16-23(34)35)32-26(37)24-25(36)20-10-9-19(15-21(20)22(17-30)31-24)39-18-7-5-4-6-8-18/h4-10,15,36H,11-14,16H2,1-3H3,(H,32,37)(H,34,35)
InChIKeyJWYYIXKIEHAGFQ-UHFFFAOYSA-N
XLogP4.51
TPSA171.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid (CID 122668638) is 2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid is CC(C)(C)OC(=O)ON1CCC(CC(=O)O)(NC(=O)c2nc(C#N)c3cc(Oc4ccccc4)ccc3c2O)CC1.
What is the InChIKey of 2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid?
The InChIKey is JWYYIXKIEHAGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O8/c1-28(2,3)40-27(38)41-33-13-11-29(12-14-33,16-23(34)35)32-26(37)24-25(36)20-10-9-19(15-21(20)22(17-30)31-24)39-18-7-5-4-6-8-18/h4-10,15,36H,11-14,16H2,1-3H3,(H,32,37)(H,34,35).
What are the key properties of 2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid?
2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid has a molecular weight of 562.58 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid is sourced from PubChem (CID 122668638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).