N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride

C29H36ClN5O — CID 67319410

IUPACN-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride
SMILESCCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)c1C.Cl
InChIInChI=1S/C29H35N5O.ClH/c1-3-15-34-23(2)26(21-28(34)24-10-5-4-6-11-24)29(35)31-14-9-16-32-17-19-33(20-18-32)27-13-8-7-12-25(27)22-30;/h4-8,10-13,21H,3,9,14-20H2,1-2H3,(H,31,35);1H
InChIKeySVMFOWBOFPPXRB-UHFFFAOYSA-N
MW506.09 g/mol
LogP5.11
Rot. Bonds9

About N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride

N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride (PubChem CID 67319410) has the molecular formula C29H36ClN5O and a molecular weight of 506.09 g/mol. Its IUPAC name is N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride
PubChem CID67319410
Molecular FormulaC29H36ClN5O
Molecular Weight506.09 g/mol
Exact Mass505.26
IUPAC NameN-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride
SMILESCCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)c1C.Cl
InChIInChI=1S/C29H35N5O.ClH/c1-3-15-34-23(2)26(21-28(34)24-10-5-4-6-11-24)29(35)31-14-9-16-32-17-19-33(20-18-32)27-13-8-7-12-25(27)22-30;/h4-8,10-13,21H,3,9,14-20H2,1-2H3,(H,31,35);1H
InChIKeySVMFOWBOFPPXRB-UHFFFAOYSA-N
XLogP5.11
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.09
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride (CID 67319410) is N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride is CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)c1C.Cl.
What is the InChIKey of N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride?
The InChIKey is SVMFOWBOFPPXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O.ClH/c1-3-15-34-23(2)26(21-28(34)24-10-5-4-6-11-24)29(35)31-14-9-16-32-17-19-33(20-18-32)27-13-8-7-12-25(27)22-30;/h4-8,10-13,21H,3,9,14-20H2,1-2H3,(H,31,35);1H.
What are the key properties of N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride?
N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride has a molecular weight of 506.09 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 67319410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).