[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone

C15H19ClN6O2 — CID 120809267

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C15H19ClN6O2/c1-15(7-17)3-4-21(8-15)14(23)10-5-11(16)12(6-13(10)24-2)22-9-18-19-20-22/h5-6,9H,3-4,7-8,17H2,1-2H3
InChIKeyWLKITMXJMIFVJF-UHFFFAOYSA-N
MW350.81 g/mol
LogP1.14
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone (PubChem CID 120809267) has the molecular formula C15H19ClN6O2 and a molecular weight of 350.81 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone
PubChem CID120809267
Molecular FormulaC15H19ClN6O2
Molecular Weight350.81 g/mol
Exact Mass350.13
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C15H19ClN6O2/c1-15(7-17)3-4-21(8-15)14(23)10-5-11(16)12(6-13(10)24-2)22-9-18-19-20-22/h5-6,9H,3-4,7-8,17H2,1-2H3
InChIKeyWLKITMXJMIFVJF-UHFFFAOYSA-N
XLogP1.14
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone (CID 120809267) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is WLKITMXJMIFVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O2/c1-15(7-17)3-4-21(8-15)14(23)10-5-11(16)12(6-13(10)24-2)22-9-18-19-20-22/h5-6,9H,3-4,7-8,17H2,1-2H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 350.81 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 120809267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).