N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

C31H33N3O4 — CID 162214447

IUPACN-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)COc4ccccc4)C3)cc2)c(=O)c2ccccc12
InChIInChI=1S/C31H33N3O4/c1-21-27-9-5-6-10-28(27)31(37)34(33-21)19-30(36)32-25-15-12-22(13-16-25)17-23-11-14-24(18-23)29(35)20-38-26-7-3-2-4-8-26/h2-10,12-13,15-16,23-24,29,35H,11,14,17-20H2,1H3,(H,32,36)/t23-,24-,29+/m0/s1
InChIKeyDFOVQAHUXWPOGO-NDIVSWGXSA-N
MW511.62 g/mol
LogP4.74
Rot. Bonds9

About N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (PubChem CID 162214447) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
PubChem CID162214447
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC NameN-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)COc4ccccc4)C3)cc2)c(=O)c2ccccc12
InChIInChI=1S/C31H33N3O4/c1-21-27-9-5-6-10-28(27)31(37)34(33-21)19-30(36)32-25-15-12-22(13-16-25)17-23-11-14-24(18-23)29(35)20-38-26-7-3-2-4-8-26/h2-10,12-13,15-16,23-24,29,35H,11,14,17-20H2,1H3,(H,32,36)/t23-,24-,29+/m0/s1
InChIKeyDFOVQAHUXWPOGO-NDIVSWGXSA-N
XLogP4.74
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (CID 162214447) is N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)COc4ccccc4)C3)cc2)c(=O)c2ccccc12.
What is the InChIKey of N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The InChIKey is DFOVQAHUXWPOGO-NDIVSWGXSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-21-27-9-5-6-10-28(27)31(37)34(33-21)19-30(36)32-25-15-12-22(13-16-25)17-23-11-14-24(18-23)29(35)20-38-26-7-3-2-4-8-26/h2-10,12-13,15-16,23-24,29,35H,11,14,17-20H2,1H3,(H,32,36)/t23-,24-,29+/m0/s1.
What are the key properties of N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide has a molecular weight of 511.62 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R,3S)-3-[(1S)-1-hydroxy-2-phenoxyethyl]cyclopentyl]methyl]phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 162214447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).