N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

C31H33N5O2 — CID 135331346

IUPACN-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
SMILESCc1cn(-c2cc(CN3C[C@@H]4CCN[C@@H]4C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIInChI=1S/C31H33N5O2/c1-21-8-9-24(14-30(21)38-28-6-4-3-5-7-28)31(37)34-26-12-23(13-27(15-26)36-16-22(2)33-20-36)17-35-18-25-10-11-32-29(25)19-35/h3-9,12-16,20,25,29,32H,10-11,17-19H2,1-2H3,(H,34,37)/t25-,29+/m0/s1
InChIKeyYDWBRJZRDCPWRG-ABYGYWHVSA-N
MW507.64 g/mol
LogP5.33
Rot. Bonds7

About N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (PubChem CID 135331346) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
PubChem CID135331346
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC NameN-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
SMILESCc1cn(-c2cc(CN3C[C@@H]4CCN[C@@H]4C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIInChI=1S/C31H33N5O2/c1-21-8-9-24(14-30(21)38-28-6-4-3-5-7-28)31(37)34-26-12-23(13-27(15-26)36-16-22(2)33-20-36)17-35-18-25-10-11-32-29(25)19-35/h3-9,12-16,20,25,29,32H,10-11,17-19H2,1-2H3,(H,34,37)/t25-,29+/m0/s1
InChIKeyYDWBRJZRDCPWRG-ABYGYWHVSA-N
XLogP5.33
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The IUPAC name of N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (CID 135331346) is N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.
What is the SMILES notation for N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The canonical SMILES for N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is Cc1cn(-c2cc(CN3C[C@@H]4CCN[C@@H]4C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.
What is the InChIKey of N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The InChIKey is YDWBRJZRDCPWRG-ABYGYWHVSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-21-8-9-24(14-30(21)38-28-6-4-3-5-7-28)31(37)34-26-12-23(13-27(15-26)36-16-22(2)33-20-36)17-35-18-25-10-11-32-29(25)19-35/h3-9,12-16,20,25,29,32H,10-11,17-19H2,1-2H3,(H,34,37)/t25-,29+/m0/s1.
What are the key properties of N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide has a molecular weight of 507.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is sourced from PubChem (CID 135331346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).