(5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride

C30H36Cl2N4O — CID 68665304

IUPAC(5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride
SMILESCc1cc(C(=O)N2CCNC[C@H]2C)c(-c2ccccc2)n1-c1ccccc1.Cl.Cl.NCc1ccccc1
InChIInChI=1S/C23H25N3O.C7H9N.2ClH/c1-17-15-21(23(27)25-14-13-24-16-18(25)2)22(19-9-5-3-6-10-19)26(17)20-11-7-4-8-12-20;8-6-7-4-2-1-3-5-7;;/h3-12,15,18,24H,13-14,16H2,1-2H3;1-5H,6,8H2;2*1H/t18-;;;/m1.../s1
InChIKeyIKAQZVWEOYFRDP-YTNSDAIYSA-N
MW539.55 g/mol
LogP5.88
Rot. Bonds4

About (5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride

(5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride (PubChem CID 68665304) has the molecular formula C30H36Cl2N4O and a molecular weight of 539.55 g/mol. Its IUPAC name is (5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride.

Molecular Properties

Compound Name(5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride
PubChem CID68665304
Molecular FormulaC30H36Cl2N4O
Molecular Weight539.55 g/mol
Exact Mass538.23
IUPAC Name(5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride
SMILESCc1cc(C(=O)N2CCNC[C@H]2C)c(-c2ccccc2)n1-c1ccccc1.Cl.Cl.NCc1ccccc1
InChIInChI=1S/C23H25N3O.C7H9N.2ClH/c1-17-15-21(23(27)25-14-13-24-16-18(25)2)22(19-9-5-3-6-10-19)26(17)20-11-7-4-8-12-20;8-6-7-4-2-1-3-5-7;;/h3-12,15,18,24H,13-14,16H2,1-2H3;1-5H,6,8H2;2*1H/t18-;;;/m1.../s1
InChIKeyIKAQZVWEOYFRDP-YTNSDAIYSA-N
XLogP5.88
TPSA63.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride?
The IUPAC name of (5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride (CID 68665304) is (5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride.
What is the SMILES notation for (5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride?
The canonical SMILES for (5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride is Cc1cc(C(=O)N2CCNC[C@H]2C)c(-c2ccccc2)n1-c1ccccc1.Cl.Cl.NCc1ccccc1.
What is the InChIKey of (5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride?
The InChIKey is IKAQZVWEOYFRDP-YTNSDAIYSA-N. The full InChI is InChI=1S/C23H25N3O.C7H9N.2ClH/c1-17-15-21(23(27)25-14-13-24-16-18(25)2)22(19-9-5-3-6-10-19)26(17)20-11-7-4-8-12-20;8-6-7-4-2-1-3-5-7;;/h3-12,15,18,24H,13-14,16H2,1-2H3;1-5H,6,8H2;2*1H/t18-;;;/m1.../s1.
What are the key properties of (5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride?
(5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride has a molecular weight of 539.55 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-diphenylpyrrol-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone;phenylmethanamine;dihydrochloride is sourced from PubChem (CID 68665304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).