N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

C29H31N5O2 — CID 135331305

IUPACN-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
SMILESCc1cn(-c2cc(CN3CC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIInChI=1S/C29H31N5O2/c1-20-8-9-23(14-28(20)36-27-6-4-3-5-7-27)29(35)32-25-12-22(17-33-11-10-24(30)18-33)13-26(15-25)34-16-21(2)31-19-34/h3-9,12-16,19,24H,10-11,17-18,30H2,1-2H3,(H,32,35)/t24-/m0/s1
InChIKeyWMDBBIPKGISWIV-DEOSSOPVSA-N
MW481.60 g/mol
LogP5.07
Rot. Bonds7

About N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (PubChem CID 135331305) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
PubChem CID135331305
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC NameN-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
SMILESCc1cn(-c2cc(CN3CC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIInChI=1S/C29H31N5O2/c1-20-8-9-23(14-28(20)36-27-6-4-3-5-7-27)29(35)32-25-12-22(17-33-11-10-24(30)18-33)13-26(15-25)34-16-21(2)31-19-34/h3-9,12-16,19,24H,10-11,17-18,30H2,1-2H3,(H,32,35)/t24-/m0/s1
InChIKeyWMDBBIPKGISWIV-DEOSSOPVSA-N
XLogP5.07
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The IUPAC name of N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (CID 135331305) is N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.
What is the SMILES notation for N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The canonical SMILES for N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is Cc1cn(-c2cc(CN3CC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.
What is the InChIKey of N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The InChIKey is WMDBBIPKGISWIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-20-8-9-23(14-28(20)36-27-6-4-3-5-7-27)29(35)32-25-12-22(17-33-11-10-24(30)18-33)13-26(15-25)34-16-21(2)31-19-34/h3-9,12-16,19,24H,10-11,17-18,30H2,1-2H3,(H,32,35)/t24-/m0/s1.
What are the key properties of N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide has a molecular weight of 481.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is sourced from PubChem (CID 135331305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).