4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid

C28H32N2O5 — CID 86755617

IUPAC4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
SMILESCOc1ccc(C2=NN(Cc3ccc(C(=O)O)cc3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC1CCCC1
InChIInChI=1S/C28H32N2O5/c1-34-24-15-14-20(16-25(24)35-21-6-2-3-7-21)26-22-8-4-5-9-23(22)27(31)30(29-26)17-18-10-12-19(13-11-18)28(32)33/h10-16,21-23H,2-9,17H2,1H3,(H,32,33)/t22-,23+/m1/s1
InChIKeySAEZLCTYOYRLIE-PKTZIBPZSA-N
MW476.57 g/mol
LogP5.27
Rot. Bonds7

About 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid

4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid (PubChem CID 86755617) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
PubChem CID86755617
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
SMILESCOc1ccc(C2=NN(Cc3ccc(C(=O)O)cc3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC1CCCC1
InChIInChI=1S/C28H32N2O5/c1-34-24-15-14-20(16-25(24)35-21-6-2-3-7-21)26-22-8-4-5-9-23(22)27(31)30(29-26)17-18-10-12-19(13-11-18)28(32)33/h10-16,21-23H,2-9,17H2,1H3,(H,32,33)/t22-,23+/m1/s1
InChIKeySAEZLCTYOYRLIE-PKTZIBPZSA-N
XLogP5.27
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid (CID 86755617) is 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid is COc1ccc(C2=NN(Cc3ccc(C(=O)O)cc3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC1CCCC1.
What is the InChIKey of 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid?
The InChIKey is SAEZLCTYOYRLIE-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-34-24-15-14-20(16-25(24)35-21-6-2-3-7-21)26-22-8-4-5-9-23(22)27(31)30(29-26)17-18-10-12-19(13-11-18)28(32)33/h10-16,21-23H,2-9,17H2,1H3,(H,32,33)/t22-,23+/m1/s1.
What are the key properties of 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid?
4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 86755617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).