[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone

C21H24N6O — CID 164632254

IUPAC[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCc1ccc([C@H]2CN(C(=O)c3ccccc3-c3nn[nH]n3)C[C@@H]2N(C)C)cc1
InChIInChI=1S/C21H24N6O/c1-14-8-10-15(11-9-14)18-12-27(13-19(18)26(2)3)21(28)17-7-5-4-6-16(17)20-22-24-25-23-20/h4-11,18-19H,12-13H2,1-3H3,(H,22,23,24,25)/t18-,19+/m1/s1
InChIKeyZVFROIOCEMJBSP-MOPGFXCFSA-N
MW376.46 g/mol
LogP2.34
Rot. Bonds4

About [(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone

[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 164632254) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID164632254
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCc1ccc([C@H]2CN(C(=O)c3ccccc3-c3nn[nH]n3)C[C@@H]2N(C)C)cc1
InChIInChI=1S/C21H24N6O/c1-14-8-10-15(11-9-14)18-12-27(13-19(18)26(2)3)21(28)17-7-5-4-6-16(17)20-22-24-25-23-20/h4-11,18-19H,12-13H2,1-3H3,(H,22,23,24,25)/t18-,19+/m1/s1
InChIKeyZVFROIOCEMJBSP-MOPGFXCFSA-N
XLogP2.34
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of [(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone (CID 164632254) is [(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone is Cc1ccc([C@H]2CN(C(=O)c3ccccc3-c3nn[nH]n3)C[C@@H]2N(C)C)cc1.
What is the InChIKey of [(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is ZVFROIOCEMJBSP-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H24N6O/c1-14-8-10-15(11-9-14)18-12-27(13-19(18)26(2)3)21(28)17-7-5-4-6-16(17)20-22-24-25-23-20/h4-11,18-19H,12-13H2,1-3H3,(H,22,23,24,25)/t18-,19+/m1/s1.
What are the key properties of [(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 376.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 164632254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).