N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride

C29H30ClIN4O3 — CID 44533223

IUPACN-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(I)c(OCC5CCCN5C)c4)cc3)c(C)c2)no1.Cl
InChIInChI=1S/C29H29IN4O3.ClH/c1-18-15-22(28-31-19(2)37-33-28)10-12-25(18)20-6-8-21(9-7-20)29(35)32-23-11-13-26(30)27(16-23)36-17-24-5-4-14-34(24)3;/h6-13,15-16,24H,4-5,14,17H2,1-3H3,(H,32,35);1H
InChIKeyWBDJNGWAURPBSZ-UHFFFAOYSA-N
MW644.94 g/mol
LogP6.77
Rot. Bonds7

About N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride

N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride (PubChem CID 44533223) has the molecular formula C29H30ClIN4O3 and a molecular weight of 644.94 g/mol. Its IUPAC name is N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride
PubChem CID44533223
Molecular FormulaC29H30ClIN4O3
Molecular Weight644.94 g/mol
Exact Mass644.11
IUPAC NameN-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(I)c(OCC5CCCN5C)c4)cc3)c(C)c2)no1.Cl
InChIInChI=1S/C29H29IN4O3.ClH/c1-18-15-22(28-31-19(2)37-33-28)10-12-25(18)20-6-8-21(9-7-20)29(35)32-23-11-13-26(30)27(16-23)36-17-24-5-4-14-34(24)3;/h6-13,15-16,24H,4-5,14,17H2,1-3H3,(H,32,35);1H
InChIKeyWBDJNGWAURPBSZ-UHFFFAOYSA-N
XLogP6.77
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride?
The IUPAC name of N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride (CID 44533223) is N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride.
What is the SMILES notation for N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride?
The canonical SMILES for N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride is Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(I)c(OCC5CCCN5C)c4)cc3)c(C)c2)no1.Cl.
What is the InChIKey of N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride?
The InChIKey is WBDJNGWAURPBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29IN4O3.ClH/c1-18-15-22(28-31-19(2)37-33-28)10-12-25(18)20-6-8-21(9-7-20)29(35)32-23-11-13-26(30)27(16-23)36-17-24-5-4-14-34(24)3;/h6-13,15-16,24H,4-5,14,17H2,1-3H3,(H,32,35);1H.
What are the key properties of N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride?
N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride has a molecular weight of 644.94 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 44533223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).