2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid

C31H33N3O4 — CID 70891694

IUPAC2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid
SMILESCc1cc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c(-c2cccc(OCC(=O)O)c2)n1C1=CC=CCC1
InChIInChI=1S/C31H33N3O4/c1-22-17-28(31(37)33-16-15-32-20-26(33)18-23-9-4-2-5-10-23)30(34(22)25-12-6-3-7-13-25)24-11-8-14-27(19-24)38-21-29(35)36/h2-6,8-12,14,17,19,26,32H,7,13,15-16,18,20-21H2,1H3,(H,35,36)/t26-/m1/s1
InChIKeyFKPIRSBAGSHUTQ-AREMUKBSSA-N
MW511.62 g/mol
LogP4.77
Rot. Bonds8

About 2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid

2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid (PubChem CID 70891694) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid
PubChem CID70891694
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid
SMILESCc1cc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c(-c2cccc(OCC(=O)O)c2)n1C1=CC=CCC1
InChIInChI=1S/C31H33N3O4/c1-22-17-28(31(37)33-16-15-32-20-26(33)18-23-9-4-2-5-10-23)30(34(22)25-12-6-3-7-13-25)24-11-8-14-27(19-24)38-21-29(35)36/h2-6,8-12,14,17,19,26,32H,7,13,15-16,18,20-21H2,1H3,(H,35,36)/t26-/m1/s1
InChIKeyFKPIRSBAGSHUTQ-AREMUKBSSA-N
XLogP4.77
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid (CID 70891694) is 2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid is Cc1cc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c(-c2cccc(OCC(=O)O)c2)n1C1=CC=CCC1.
What is the InChIKey of 2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid?
The InChIKey is FKPIRSBAGSHUTQ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-22-17-28(31(37)33-16-15-32-20-26(33)18-23-9-4-2-5-10-23)30(34(22)25-12-6-3-7-13-25)24-11-8-14-27(19-24)38-21-29(35)36/h2-6,8-12,14,17,19,26,32H,7,13,15-16,18,20-21H2,1H3,(H,35,36)/t26-/m1/s1.
What are the key properties of 2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid?
2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid has a molecular weight of 511.62 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(2R)-2-benzylpiperazine-1-carbonyl]-1-cyclohexa-1,3-dien-1-yl-5-methylpyrrol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 70891694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).