N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide

C28H33ClN4O3 — CID 71089152

IUPACN-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide
SMILESO=C(NCCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCOCC1
InChIInChI=1S/C28H33ClN4O3/c29-22-9-7-20(8-10-22)18-26-24-5-1-2-6-25(24)28(35)33(31-26)19-23-4-3-14-32(23)15-13-30-27(34)21-11-16-36-17-12-21/h1-2,5-10,21,23H,3-4,11-19H2,(H,30,34)
InChIKeyAAGWAYIWKWJZAD-UHFFFAOYSA-N
MW509.05 g/mol
LogP3.65
Rot. Bonds8

About N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide

N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide (PubChem CID 71089152) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide
PubChem CID71089152
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC NameN-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide
SMILESO=C(NCCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCOCC1
InChIInChI=1S/C28H33ClN4O3/c29-22-9-7-20(8-10-22)18-26-24-5-1-2-6-25(24)28(35)33(31-26)19-23-4-3-14-32(23)15-13-30-27(34)21-11-16-36-17-12-21/h1-2,5-10,21,23H,3-4,11-19H2,(H,30,34)
InChIKeyAAGWAYIWKWJZAD-UHFFFAOYSA-N
XLogP3.65
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide?
The IUPAC name of N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide (CID 71089152) is N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide is O=C(NCCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCOCC1.
What is the InChIKey of N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide?
The InChIKey is AAGWAYIWKWJZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c29-22-9-7-20(8-10-22)18-26-24-5-1-2-6-25(24)28(35)33(31-26)19-23-4-3-14-32(23)15-13-30-27(34)21-11-16-36-17-12-21/h1-2,5-10,21,23H,3-4,11-19H2,(H,30,34).
What are the key properties of N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide?
N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 71089152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).