ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate

C29H32N2O4 — CID 54159130

IUPACethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate
SMILESCCOC(=O)CC(O)CC(O)C=Cc1c(-c2ccccc2)c2c3ccccc3cnn2c1C(C)C
InChIInChI=1S/C29H32N2O4/c1-4-35-26(34)17-23(33)16-22(32)14-15-25-27(20-10-6-5-7-11-20)29-24-13-9-8-12-21(24)18-30-31(29)28(25)19(2)3/h5-15,18-19,22-23,32-33H,4,16-17H2,1-3H3
InChIKeyONEKZKZEXGKLJZ-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.36
Rot. Bonds9

About ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate

ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate (PubChem CID 54159130) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate.

Molecular Properties

Compound Nameethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate
PubChem CID54159130
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Nameethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate
SMILESCCOC(=O)CC(O)CC(O)C=Cc1c(-c2ccccc2)c2c3ccccc3cnn2c1C(C)C
InChIInChI=1S/C29H32N2O4/c1-4-35-26(34)17-23(33)16-22(32)14-15-25-27(20-10-6-5-7-11-20)29-24-13-9-8-12-21(24)18-30-31(29)28(25)19(2)3/h5-15,18-19,22-23,32-33H,4,16-17H2,1-3H3
InChIKeyONEKZKZEXGKLJZ-UHFFFAOYSA-N
XLogP5.36
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate?
The IUPAC name of ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate (CID 54159130) is ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate.
What is the SMILES notation for ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate?
The canonical SMILES for ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate is CCOC(=O)CC(O)CC(O)C=Cc1c(-c2ccccc2)c2c3ccccc3cnn2c1C(C)C.
What is the InChIKey of ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate?
The InChIKey is ONEKZKZEXGKLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-4-35-26(34)17-23(33)16-22(32)14-15-25-27(20-10-6-5-7-11-20)29-24-13-9-8-12-21(24)18-30-31(29)28(25)19(2)3/h5-15,18-19,22-23,32-33H,4,16-17H2,1-3H3.
What are the key properties of ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate?
ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate has a molecular weight of 472.59 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dihydroxy-7-(1-phenyl-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl)hept-6-enoate is sourced from PubChem (CID 54159130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).